4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione

C9H8ClN3S — CID 22752080

IUPAC4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(Cl)c1-n1cn[nH]c1=S
InChIInChI=1S/C9H8ClN3S/c1-6-3-2-4-7(10)8(6)13-5-11-12-9(13)14/h2-5H,1H3,(H,12,14)
InChIKeyZKCLMUKDVASNII-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.89
Rot. Bonds1

About 4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione

4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 22752080) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID22752080
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(Cl)c1-n1cn[nH]c1=S
InChIInChI=1S/C9H8ClN3S/c1-6-3-2-4-7(10)8(6)13-5-11-12-9(13)14/h2-5H,1H3,(H,12,14)
InChIKeyZKCLMUKDVASNII-UHFFFAOYSA-N
XLogP2.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.89
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-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 22752080) is 4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(Cl)c1-n1cn[nH]c1=S.
What is the InChIKey of 4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZKCLMUKDVASNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c1-6-3-2-4-7(10)8(6)13-5-11-12-9(13)14/h2-5H,1H3,(H,12,14).
What are the key properties of 4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.70 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22752080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).