3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C15H17N5S — CID 756793

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(Cn3nc(C)cc3C)n[nH]c2=S)c1
InChIInChI=1S/C15H17N5S/c1-10-5-4-6-13(7-10)20-14(16-17-15(20)21)9-19-12(3)8-11(2)18-19/h4-8H,9H2,1-3H3,(H,17,21)
InChIKeyQNJMZKZBRZJPLQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.10
Rot. Bonds3

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 756793) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID756793
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(Cn3nc(C)cc3C)n[nH]c2=S)c1
InChIInChI=1S/C15H17N5S/c1-10-5-4-6-13(7-10)20-14(16-17-15(20)21)9-19-12(3)8-11(2)18-19/h4-8H,9H2,1-3H3,(H,17,21)
InChIKeyQNJMZKZBRZJPLQ-UHFFFAOYSA-N
XLogP3.10
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-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 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 756793) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(Cn3nc(C)cc3C)n[nH]c2=S)c1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QNJMZKZBRZJPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-10-5-4-6-13(7-10)20-14(16-17-15(20)21)9-19-12(3)8-11(2)18-19/h4-8H,9H2,1-3H3,(H,17,21).
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 299.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 756793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).