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

C12H15N3S2 — CID 17379244

IUPAC4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(CSCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C12H15N3S2/c1-9-4-3-5-10(6-9)7-17-8-11-13-14-12(16)15(11)2/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyFXBHGCWLUDUVBV-UHFFFAOYSA-N
MW265.41 g/mol
LogP3.22
Rot. Bonds4

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

4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17379244) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17379244
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(CSCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C12H15N3S2/c1-9-4-3-5-10(6-9)7-17-8-11-13-14-12(16)15(11)2/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeyFXBHGCWLUDUVBV-UHFFFAOYSA-N
XLogP3.22
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-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-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 17379244) is 4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is Cc1cccc(CSCc2n[nH]c(=S)n2C)c1.
What is the InChIKey of 4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is FXBHGCWLUDUVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-9-4-3-5-10(6-9)7-17-8-11-13-14-12(16)15(11)2/h3-6H,7-8H2,1-2H3,(H,14,16).
What are the key properties of 4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 265.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17379244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).