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

C16H15N3S2 — CID 146572129

IUPAC3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCSc1ccccc1
InChIInChI=1S/C16H15N3S2/c20-16-18-17-15(13-7-3-1-4-8-13)19(16)11-12-21-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)
InChIKeyLKVNAOJAHUJADA-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.40
Rot. Bonds5

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

3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 146572129) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID146572129
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCSc1ccccc1
InChIInChI=1S/C16H15N3S2/c20-16-18-17-15(13-7-3-1-4-8-13)19(16)11-12-21-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)
InChIKeyLKVNAOJAHUJADA-UHFFFAOYSA-N
XLogP4.40
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572059
4-ethyl-5-(5-propylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4047335
2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 658860
4-benzyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 660524
4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 720822
4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 2056018
4-ethyl-5-(5-ethylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 756797
4-ethyl-5-(5-isopropylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 843022
4-butyl-3-(5-ethyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 1767302
4-butyl-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 1767887

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione (CID 146572129) is 3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1CCSc1ccccc1.
What is the InChIKey of 3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LKVNAOJAHUJADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c20-16-18-17-15(13-7-3-1-4-8-13)19(16)11-12-21-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20).
What are the key properties of 3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione?
3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 313.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-(2-phenylsulfanylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146572129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).