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

C9H8N4O2CAS 119192-09-5204.19 g/mol

Open in Covalent MOL file
ON+O−NNN
Nitro

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 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

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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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

Similar compounds

1-(4-Aminobenzyl)-1,2,4-triazole119192-10-854 % similar 1,2-Bis(4-nitrophenyl)ethane736-30-151 % similar 1-[(4-Nitrophenyl)sulfonyl]-1H-1,2,4-triazole57777-84-151 % similar 4-(4-Nitrobenzyl)pyridine1083-48-350 % similar 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile112809-25-350 % similar 4-Nitrobenzyl fluoride500-11-850 % similar 1-[(4-Hydrazinylphenyl)methyl]-1H-1,2,4-triazole hydrochloride (1:2)212248-62-948 % similar 4-Nitrobenzyl bromide100-11-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-(4-Nitrophenyl)-2H-pyrazol-3-ylamine78583-83-2

Elsewhere

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