1-benzyl-5-methyl-3-nitro-1,2,4-triazole

C10H10N4O2 — CID 71946308

IUPAC1-benzyl-5-methyl-3-nitro-1,2,4-triazole
SMILESCc1nc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C10H10N4O2/c1-8-11-10(14(15)16)12-13(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyWQQWAYPXECZLFZ-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.54
Rot. Bonds3

About 1-benzyl-5-methyl-3-nitro-1,2,4-triazole

1-benzyl-5-methyl-3-nitro-1,2,4-triazole (PubChem CID 71946308) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-benzyl-5-methyl-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-5-methyl-3-nitro-1,2,4-triazole
PubChem CID71946308
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name1-benzyl-5-methyl-3-nitro-1,2,4-triazole
SMILESCc1nc([N+](=O)[O-])nn1Cc1ccccc1
InChIInChI=1S/C10H10N4O2/c1-8-11-10(14(15)16)12-13(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyWQQWAYPXECZLFZ-UHFFFAOYSA-N
XLogP1.54
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-benzyl-5-methyl-3-nitro-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-5-nitro-1,2,4-triazol-3-amine
CID 563426
2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)-1-phenylethanone
CID 9420213
N-(4-ethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420088
5-methyl-1-[(4-nitrophenyl)methyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58370534
N-(3,5-dimethylphenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420079
1-benzyl-5-nitropyrazole
CID 15740730
3,5-dimethyl-4-nitro-1-[(4-phenylphenyl)methyl]pyrazole
CID 9453009
1-benzyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022587
1-benzyl-3-bromo-4-nitroindazole
CID 67261440
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid
CID 10017035
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-methyl-3-nitro-1,2,4-triazole?
The IUPAC name of 1-benzyl-5-methyl-3-nitro-1,2,4-triazole (CID 71946308) is 1-benzyl-5-methyl-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-5-methyl-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-benzyl-5-methyl-3-nitro-1,2,4-triazole is Cc1nc([N+](=O)[O-])nn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-methyl-3-nitro-1,2,4-triazole?
The InChIKey is WQQWAYPXECZLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-8-11-10(14(15)16)12-13(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 1-benzyl-5-methyl-3-nitro-1,2,4-triazole?
1-benzyl-5-methyl-3-nitro-1,2,4-triazole has a molecular weight of 218.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-methyl-3-nitro-1,2,4-triazole is sourced from PubChem (CID 71946308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).