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

C9H8ClN3S — CID 170921787

IUPAC3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione
SMILESCN1C(=S)N=NC1c1cccc(Cl)c1
InChIInChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h2-5,8H,1H3
InChIKeyNBRNDXMUUSNPOZ-UHFFFAOYSA-N
MW225.70 g/mol
LogP3.02
Rot. Bonds1

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

3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione (PubChem CID 170921787) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione
PubChem CID170921787
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione
SMILESCN1C(=S)N=NC1c1cccc(Cl)c1
InChIInChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h2-5,8H,1H3
InChIKeyNBRNDXMUUSNPOZ-UHFFFAOYSA-N
XLogP3.02
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione (CID 170921787) is 3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione is CN1C(=S)N=NC1c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione?
The InChIKey is NBRNDXMUUSNPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h2-5,8H,1H3.
What are the key properties of 3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione has a molecular weight of 225.70 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-methyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170921787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).