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

C16H14ClN3S — CID 2945404

IUPAC3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C16H14ClN3S/c1-11(12-5-3-2-4-6-12)20-15(18-19-16(20)21)13-7-9-14(17)10-8-13/h2-11H,1H3,(H,19,21)
InChIKeyJHAWAUUVCWMSHB-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.87
Rot. Bonds3

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

3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2945404) has the molecular formula C16H14ClN3S and a molecular weight of 315.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2945404
Molecular FormulaC16H14ClN3S
Molecular Weight315.83 g/mol
Exact Mass315.06
IUPAC Name3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(-c2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C16H14ClN3S/c1-11(12-5-3-2-4-6-12)20-15(18-19-16(20)21)13-7-9-14(17)10-8-13/h2-11H,1H3,(H,19,21)
InChIKeyJHAWAUUVCWMSHB-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
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-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 2945404) is 3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is CC(c1ccccc1)n1c(-c2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JHAWAUUVCWMSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S/c1-11(12-5-3-2-4-6-12)20-15(18-19-16(20)21)13-7-9-14(17)10-8-13/h2-11H,1H3,(H,19,21).
What are the key properties of 3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.83 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2945404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).