4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C17H17N3S2 — CID 146562891

IUPAC4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCSCc1ccccc1
InChIInChI=1S/C17H17N3S2/c21-17-19-18-16(15-9-5-2-6-10-15)20(17)11-12-22-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,21)
InChIKeyATHVVQOOZYRQFF-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.54
Rot. Bonds6

About 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 146562891) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID146562891
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC Name4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCSCc1ccccc1
InChIInChI=1S/C17H17N3S2/c21-17-19-18-16(15-9-5-2-6-10-15)20(17)11-12-22-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,21)
InChIKeyATHVVQOOZYRQFF-UHFFFAOYSA-N
XLogP4.54
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 146562891) is 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1CCSCc1ccccc1.
What is the InChIKey of 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ATHVVQOOZYRQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S2/c21-17-19-18-16(15-9-5-2-6-10-15)20(17)11-12-22-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,21).
What are the key properties of 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 327.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146562891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).