4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione

C11H13N3S — CID 829349

IUPAC4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(C)n[nH]c2=S)c1C
InChIInChI=1S/C11H13N3S/c1-7-5-4-6-10(8(7)2)14-9(3)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyGTAKZNPTPMSKQI-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.86
Rot. Bonds1

About 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione

4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 829349) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID829349
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(C)n[nH]c2=S)c1C
InChIInChI=1S/C11H13N3S/c1-7-5-4-6-10(8(7)2)14-9(3)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyGTAKZNPTPMSKQI-UHFFFAOYSA-N
XLogP2.86
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione 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 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 829349) is 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(C)n[nH]c2=S)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GTAKZNPTPMSKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-7-5-4-6-10(8(7)2)14-9(3)12-13-11(14)15/h4-6H,1-3H3,(H,13,15).
What are the key properties of 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 219.31 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 829349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).