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

C10H10ClN3S — CID 713089

IUPAC3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C)cc1Cl
InChIInChI=1S/C10H10ClN3S/c1-6-3-4-7(5-8(6)11)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15)
InChIKeySSFULKQKWCUWBI-UHFFFAOYSA-N
MW239.73 g/mol
LogP3.11
Rot. Bonds1

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

3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 713089) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID713089
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Name3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C)cc1Cl
InChIInChI=1S/C10H10ClN3S/c1-6-3-4-7(5-8(6)11)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15)
InChIKeySSFULKQKWCUWBI-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 713089) is 3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2C)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SSFULKQKWCUWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c1-6-3-4-7(5-8(6)11)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15).
What are the key properties of 3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 239.73 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 713089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).