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

C16H14ClN3S — CID 972213

IUPAC3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(-c3ccccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C16H14ClN3S/c1-2-11-7-9-12(10-8-11)20-15(18-19-16(20)21)13-5-3-4-6-14(13)17/h3-10H,2H2,1H3,(H,19,21)
InChIKeySHQMONJQUCKKID-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.81
Rot. Bonds3

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

3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 972213) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID972213
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(-c3ccccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C16H14ClN3S/c1-2-11-7-9-12(10-8-11)20-15(18-19-16(20)21)13-5-3-4-6-14(13)17/h3-10H,2H2,1H3,(H,19,21)
InChIKeySHQMONJQUCKKID-UHFFFAOYSA-N
XLogP4.81
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.81
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 3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione (CID 972213) is 3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione is CCc1ccc(-n2c(-c3ccccc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SHQMONJQUCKKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-2-11-7-9-12(10-8-11)20-15(18-19-16(20)21)13-5-3-4-6-14(13)17/h3-10H,2H2,1H3,(H,19,21).
What are the key properties of 3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.83 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-(4-ethylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 972213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).