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5-Amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide (99519-84-3)

Identification
Name:5-Amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide
Synonyms:CAI;L651582;L-651582;L 651582;5-Amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-1H-1,2,3-triazole-4-carboxamide;4-CAI;5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-;Carboxyamido-triazole;Carboxyamidotriazole;1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]-;1H-1,2,3-Triazole-4-carboxamide, 5-amino-1-[4-(4-chlorobenzoyl)-3, 5-dichlorobenzyl]-;1H-1,2,3-Triazole-4-carboxamide,5-amino- 1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]- methyl]-;
CAS:99519-84-3
Molecular Formula: C17H12Cl3N5O2
Molecular Weight: 424.67
InChI: InChI=1/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
Molecular Structure: (C17H12Cl3N5O2) CAI;L651582;L-651582;L 651582;5-Amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-1H-1,2,3-tr...
Properties
Flash Point: 368.3°C
Boiling Point: 685.5°C at 760 mmHg
Density:1.65g/cm3
Refractive index:1.73
Specification:

The 5-Amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1H-1,2,3-triazole-4-carboxamide, with cas registry number 99519-84-3, has the systematic name of 5-amino-1-[3,5-dichloro-4-(4-chlorobenzoyl)benzyl]-1H-1,2,3-triazole-4-carboxamide. And its IUPAC name is the same one.

Physical properties about this chemical are: (1)ACD/LogP: 1.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.67; (4)ACD/LogD (pH 7.4): 1.67; (5)ACD/BCF (pH 5.5): 10.88; (6)ACD/BCF (pH 7.4): 10.88; (7)ACD/KOC (pH 5.5): 192.1; (8)ACD/KOC (pH 7.4): 192.1; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 71.33 Å2; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 102.64 cm3; (15)Molar Volume: 256.9 cm3; (16)Polarizability: 40.69×10-24cm3; (17)Surface Tension: 65.9 dyne/cm; (18)Enthalpy of Vaporization: 100.52 kJ/mol; (19)Vapour Pressure: 1.22E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C(c1nnn(c1N)Cc3cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c3)N
(2)InChI: InChI=1/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
(3)InChIKey: WNRZHQBJSXRYJK-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C17H12Cl3N5O2/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25/h1-6H,7,21H2,(H2,22,27)
(5)Std. InChIKey: WNRZHQBJSXRYJK-UHFFFAOYSA-N

Biological Activity: Orally active Ca 2+ channel blocker; inhibits K + - and carbachol-stimulated Ca 2+ influx (IC 50 values are 500 and 935 nM respectively). Exhibits antiproliferative, antiangiogenic and antimetastatic activity in vivo and displays selectivity towards numerous mismatch repair-deficient tumor cell lines in vitro .
Flash Point: 368.3°C
Safety Data
 

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