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

C11H12ClN3S — CID 3087355

IUPAC5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione
SMILESCCn1nc(-c2ccc(Cl)cc2)n(C)c1=S
InChIInChI=1S/C11H12ClN3S/c1-3-15-11(16)14(2)10(13-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyHAPBZVDUNLZWPE-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.29
Rot. Bonds2

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

5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione (PubChem CID 3087355) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione
PubChem CID3087355
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione
SMILESCCn1nc(-c2ccc(Cl)cc2)n(C)c1=S
InChIInChI=1S/C11H12ClN3S/c1-3-15-11(16)14(2)10(13-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3
InChIKeyHAPBZVDUNLZWPE-UHFFFAOYSA-N
XLogP3.29
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.29
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-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione (CID 3087355) is 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione is CCn1nc(-c2ccc(Cl)cc2)n(C)c1=S.
What is the InChIKey of 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione?
The InChIKey is HAPBZVDUNLZWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-3-15-11(16)14(2)10(13-15)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione has a molecular weight of 253.76 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 3087355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).