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

C11H13N3S — CID 17372254

IUPAC3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C11H13N3S/c1-8-3-5-10(6-4-8)7-14-9(2)12-13-11(14)15/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyRUINYNQLZXNSAN-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.61
Rot. Bonds2

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

3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17372254) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID17372254
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(Cn2c(C)n[nH]c2=S)cc1
InChIInChI=1S/C11H13N3S/c1-8-3-5-10(6-4-8)7-14-9(2)12-13-11(14)15/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyRUINYNQLZXNSAN-UHFFFAOYSA-N
XLogP2.61
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 17372254) is 3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(Cn2c(C)n[nH]c2=S)cc1.
What is the InChIKey of 3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RUINYNQLZXNSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-8-3-5-10(6-4-8)7-14-9(2)12-13-11(14)15/h3-6H,7H2,1-2H3,(H,13,15).
What are the key properties of 3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 219.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).