5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione

C10H10ClN3S — CID 3066600

IUPAC5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
SMILESCn1nc(-c2ccccc2Cl)n(C)c1=S
InChIInChI=1S/C10H10ClN3S/c1-13-9(12-14(2)10(13)15)7-5-3-4-6-8(7)11/h3-6H,1-2H3
InChIKeyYTZMBGJQPUUTAU-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.81
Rot. Bonds1

About 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione

5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione (PubChem CID 3066600) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
PubChem CID3066600
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Name5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione
SMILESCn1nc(-c2ccccc2Cl)n(C)c1=S
InChIInChI=1S/C10H10ClN3S/c1-13-9(12-14(2)10(13)15)7-5-3-4-6-8(7)11/h3-6H,1-2H3
InChIKeyYTZMBGJQPUUTAU-UHFFFAOYSA-N
XLogP2.81
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.81
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 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione (CID 3066600) is 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione is Cn1nc(-c2ccccc2Cl)n(C)c1=S.
What is the InChIKey of 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
The InChIKey is YTZMBGJQPUUTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c1-13-9(12-14(2)10(13)15)7-5-3-4-6-8(7)11/h3-6H,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione?
5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione has a molecular weight of 239.73 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2,4-dimethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 3066600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).