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

C17H17N3S2 — CID 2243106

IUPAC3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCSCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3S2/c21-17-19-18-16(20(17)15-9-5-2-6-10-15)11-12-22-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,21)
InChIKeyXJTAQHQRWZHOPW-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.41
Rot. Bonds6

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

3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2243106) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2243106
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC Name3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCSCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C17H17N3S2/c21-17-19-18-16(20(17)15-9-5-2-6-10-15)11-12-22-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,21)
InChIKeyXJTAQHQRWZHOPW-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
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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Related Compounds

5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
5-{[(2-chlorobenzyl)thio]methyl}-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 706617
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 670483
5-benzyl-4-(2,4-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
CID 2356955
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
4-(4-ethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951871
4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843520
3-(5-ethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843558

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 2243106) is 3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCSCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XJTAQHQRWZHOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S2/c21-17-19-18-16(20(17)15-9-5-2-6-10-15)11-12-22-13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,19,21).
What are the key properties of 3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 327.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanylethyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2243106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).