5-methyl-1-(4-nitrophenyl)triazole

C9H8N4O2 — CID 781344

IUPAC5-methyl-1-(4-nitrophenyl)triazole
SMILESCc1cnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N4O2/c1-7-6-10-11-12(7)8-2-4-9(5-3-8)13(14)15/h2-6H,1H3
InChIKeyLNNFWMOIJXTSKK-UHFFFAOYSA-N
MW204.19 g/mol
LogP1.48
Rot. Bonds2

About 5-methyl-1-(4-nitrophenyl)triazole

5-methyl-1-(4-nitrophenyl)triazole (PubChem CID 781344) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 5-methyl-1-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name5-methyl-1-(4-nitrophenyl)triazole
PubChem CID781344
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name5-methyl-1-(4-nitrophenyl)triazole
SMILESCc1cnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N4O2/c1-7-6-10-11-12(7)8-2-4-9(5-3-8)13(14)15/h2-6H,1H3
InChIKeyLNNFWMOIJXTSKK-UHFFFAOYSA-N
XLogP1.48
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 51.48
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 5-methyl-1-(4-nitrophenyl)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

3-methyl-1-(4-nitrophenyl)-1H-pyrazole
CID 804933
1-(4-nitrophenyl)-4-phenyl-1H-1,2,3-triazole
CID 1489313
1-(4-Nitrophenyl)-1H-1,2,3-triazole-4-carboxaldehyde
CID 2748718
1-(4-Nitrophenyl)-5-phenyl-1H-1,2,3-triazole
CID 747473
1-phenyl-1H-1,2,3-triazole-4-carbaldehyde oxime
CID 9559910
(1-phenyl-1H-1,2,3-triazol-4-yl)methanamine
CID 18526002
4-(5-Methyl-1H-1,2,3-triazol-1-yl)aniline
CID 13031172
4-ethyl-1-phenyl-1H-1,2,3-triazole
CID 53244246
5-tert-butyl-1-(4-nitrophenyl)-1H-1,2,3-triazole
CID 747467
5-tert-butyl-1-(3-nitrophenyl)-1H-1,2,3-triazole
CID 747472
1-{[1-(4-Nitrophenyl)-1H-1,2,3-triazol-4-yl]methyl}-4-phenylpiperazine
CID 46228600
N-phenyl-1-(1-phenyltriazol-4-yl)methanimine oxide
CID 86289012

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-nitrophenyl)triazole?
The IUPAC name of 5-methyl-1-(4-nitrophenyl)triazole (CID 781344) is 5-methyl-1-(4-nitrophenyl)triazole.
What is the SMILES notation for 5-methyl-1-(4-nitrophenyl)triazole?
The canonical SMILES for 5-methyl-1-(4-nitrophenyl)triazole is Cc1cnnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-1-(4-nitrophenyl)triazole?
The InChIKey is LNNFWMOIJXTSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-7-6-10-11-12(7)8-2-4-9(5-3-8)13(14)15/h2-6H,1H3.
What are the key properties of 5-methyl-1-(4-nitrophenyl)triazole?
5-methyl-1-(4-nitrophenyl)triazole has a molecular weight of 204.19 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-nitrophenyl)triazole is sourced from PubChem (CID 781344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).