1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole

C11H12N4O2 — CID 56613378

IUPAC1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole
SMILESCc1ccc(C)c([N+](=O)[O-])c1-n1ncnc1C
InChIInChI=1S/C11H12N4O2/c1-7-4-5-8(2)11(15(16)17)10(7)14-9(3)12-6-13-14/h4-6H,1-3H3
InChIKeyGKSALZGZGAHUAL-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.10
Rot. Bonds2

About 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole

1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole (PubChem CID 56613378) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole
PubChem CID56613378
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole
SMILESCc1ccc(C)c([N+](=O)[O-])c1-n1ncnc1C
InChIInChI=1S/C11H12N4O2/c1-7-4-5-8(2)11(15(16)17)10(7)14-9(3)12-6-13-14/h4-6H,1-3H3
InChIKeyGKSALZGZGAHUAL-UHFFFAOYSA-N
XLogP2.10
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.10
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-(3,6-dimethyl-2-nitrophenyl)-5-methyl-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

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole (CID 56613378) is 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole is Cc1ccc(C)c([N+](=O)[O-])c1-n1ncnc1C.
What is the InChIKey of 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole?
The InChIKey is GKSALZGZGAHUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-7-4-5-8(2)11(15(16)17)10(7)14-9(3)12-6-13-14/h4-6H,1-3H3.
What are the key properties of 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole?
1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole has a molecular weight of 232.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethyl-2-nitrophenyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 56613378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).