4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione

C9H8ClN3S — CID 1487986

IUPAC4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione
SMILESCn1ncn(-c2ccc(Cl)cc2)c1=S
InChIInChI=1S/C9H8ClN3S/c1-12-9(14)13(6-11-12)8-4-2-7(10)3-5-8/h2-6H,1H3
InChIKeyAYWXOLOQRAUPAT-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.59
Rot. Bonds1

About 4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione

4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione (PubChem CID 1487986) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione
PubChem CID1487986
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione
SMILESCn1ncn(-c2ccc(Cl)cc2)c1=S
InChIInChI=1S/C9H8ClN3S/c1-12-9(14)13(6-11-12)8-4-2-7(10)3-5-8/h2-6H,1H3
InChIKeyAYWXOLOQRAUPAT-UHFFFAOYSA-N
XLogP2.59
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione (CID 1487986) is 4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione is Cn1ncn(-c2ccc(Cl)cc2)c1=S.
What is the InChIKey of 4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
The InChIKey is AYWXOLOQRAUPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c1-12-9(14)13(6-11-12)8-4-2-7(10)3-5-8/h2-6H,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione?
4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione has a molecular weight of 225.70 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 1487986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).