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

C11H13N3S — CID 951872

IUPAC4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C)n[nH]c2=S)cc1C
InChIInChI=1S/C11H13N3S/c1-7-4-5-10(6-8(7)2)14-9(3)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyCPHBGQISCIQHMZ-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.86
Rot. Bonds1

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

4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 951872) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID951872
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(C)n[nH]c2=S)cc1C
InChIInChI=1S/C11H13N3S/c1-7-4-5-10(6-8(7)2)14-9(3)12-13-11(14)15/h4-6H,1-3H3,(H,13,15)
InChIKeyCPHBGQISCIQHMZ-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 951872) is 4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(C)n[nH]c2=S)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CPHBGQISCIQHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-7-4-5-10(6-8(7)2)14-9(3)12-13-11(14)15/h4-6H,1-3H3,(H,13,15).
What are the key properties of 4-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(3,4-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-(3,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 951872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).