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

C10H10ClN3S — CID 17372439

IUPAC4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)cccc1-n1c(C)n[nH]c1=S
InChIInChI=1S/C10H10ClN3S/c1-6-8(11)4-3-5-9(6)14-7(2)12-13-10(14)15/h3-5H,1-2H3,(H,13,15)
InChIKeyXZMMHJBQJNIIFA-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.20
Rot. Bonds1

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

4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 17372439) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID17372439
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Name4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)cccc1-n1c(C)n[nH]c1=S
InChIInChI=1S/C10H10ClN3S/c1-6-8(11)4-3-5-9(6)14-7(2)12-13-10(14)15/h3-5H,1-2H3,(H,13,15)
InChIKeyXZMMHJBQJNIIFA-UHFFFAOYSA-N
XLogP3.20
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 53.20
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-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione (CID 17372439) is 4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is Cc1c(Cl)cccc1-n1c(C)n[nH]c1=S.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XZMMHJBQJNIIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c1-6-8(11)4-3-5-9(6)14-7(2)12-13-10(14)15/h3-5H,1-2H3,(H,13,15).
What are the key properties of 4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione?
4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 239.73 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).