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1H-1,2,4-Triazol-5-amine,3-(4-nitrophenyl)- (59301-21-2)

Identification
Name:1H-1,2,4-Triazol-5-amine,3-(4-nitrophenyl)-
Synonyms:1H-1,2,4-Triazol-3-amine,5-(4-nitrophenyl)- (9CI);s-Triazole, 3-amino-5-(p-nitrophenyl)- (6CI,7CI);
CAS:59301-21-2
Molecular Formula: C8H7N5O2
Molecular Weight: 205.17
InChI: InChI=1/C8H7N5O2/c9-8-10-7(11-12-8)5-1-3-6(4-2-5)13(14)15/h1-4H,(H3,9,10,11,12)
Molecular Structure: (C8H7N5O2) 1H-1,2,4-Triazol-3-amine,5-(4-nitrophenyl)- (9CI);s-Triazole, 3-amino-5-(p-nitrophenyl)- (6CI,7CI);
Properties
Density:1.535
Refractive index:1.71
Specification:

The cas register number of 5-(4-Nitrophenyl)-4H-1,2,4-triazol-3-amine is 59301-21-2. It also can be called as 1H-1,2,4-Triazol-5-amine,3-(4-nitrophenyl)- and the Systematic name about this chemical is 5-(4-nitrophenyl)-1H-1,2,4-triazol-3-amine.

Physical properties about 5-(4-Nitrophenyl)-4H-1,2,4-triazol-3-amine are: (1)ACD/LogP: 1.16; (2)ACD/LogD (pH 5.5): 1.16; (3)ACD/LogD (pH 7.4): 1.16; (4)ACD/BCF (pH 5.5): 4.47; (5)ACD/BCF (pH 7.4): 4.45; (6)ACD/KOC (pH 5.5): 101.53; (7)ACD/KOC (pH 7.4): 101.14; (8)#H bond acceptors: 7; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 79.77Å2; (12)Index of Refraction: 1.71; (13)Molar Refractivity: 52.24 cm3; (14)Molar Volume: 133.6 cm3; (15)Polarizability: 20.71x10-24cm3; (16)Surface Tension: 88.5 dyne/cm; (17)Enthalpy of Vaporization: 78.55 kJ/mol; (18)Vapour Pressure: 1.12E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2ccc(c1nc(nn1)N)cc2
(2)InChI: InChI=1/C8H7N5O2/c9-8-10-7(11-12-8)5-1-3-6(4-2-5)13(14)15/h1-4H,(H3,9,10,11,12)
(3)InChIKey: VNQHSLZBEBYZHO-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C8H7N5O2/c9-8-10-7(11-12-8)5-1-3-6(4-2-5)13(14)15/h1-4H,(H3,9,10,11,12)
(5)Std. InChIKey: VNQHSLZBEBYZHO-UHFFFAOYSA-N

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