1-(4-Nitrobenzyl)-1H-1,2,4-triazole

C₉H₈N₄O₂CAS 119192-09-5204.19 g/mol

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Nitro Tertiary Amine

Properties

Molecular formula: C₉H₈N₄O₂
Molar mass: 204.19 g/mol
Exact mass: 204.0647 Da
Melting point: 100–101 °C
logP: 1.23Crippen estimate
Polar surface area: 73.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Identifiers

CAS number

119192-09-5

SMILES

O=[N+]([O-])c1ccc(Cn2cncn2)cc1

InChIKey

NVRYCUYVBBCXHT-UHFFFAOYSA-N

InChI

InChI=1S/C9H8N4O2/c14-13(15)9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7H,5H2

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

1H-1,2,4-Triazole, 1-[(4-nitrophenyl)methyl]-
1-[(4-Nitrophenyl)methyl]-1H-1,2,4-triazole
4-(1,2,4-Triazol-1-ylmethyl)nitrobenzene
1-(4-Nitrobenzyl)-1,2,4-triazole
1-(4-Nitrophenyl)methyl-1,2,4-triazole
1-[(4-Nitrophenyl)methyl]-1,2,4-triazole

Work with 1-(4-Nitrobenzyl)-1H-1,2,4-triazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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