3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione

C18H19N3S2 — CID 146571955

IUPAC3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCSCCc1ccccc1
InChIInChI=1S/C18H19N3S2/c22-18-20-19-17(16-9-5-2-6-10-16)21(18)12-14-23-13-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,22)
InChIKeyWGGQKYOJWFVPNX-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.58
Rot. Bonds7

About 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione

3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 146571955) has the molecular formula C18H19N3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID146571955
Molecular FormulaC18H19N3S2
Molecular Weight341.50 g/mol
Exact Mass341.10
IUPAC Name3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1CCSCCc1ccccc1
InChIInChI=1S/C18H19N3S2/c22-18-20-19-17(16-9-5-2-6-10-16)21(18)12-14-23-13-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,22)
InChIKeyWGGQKYOJWFVPNX-UHFFFAOYSA-N
XLogP4.58
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.58
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

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-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CID 667599
4-benzyl-3-heptyl-1H-1,2,4-triazole-5-thione
CID 1639550
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-Ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 686168
4-benzyl-5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 2056018
3-(5-ethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3427728
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(1-phenylethyl)-5-(5-propyl-3-thienyl)-
CID 4105359

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 146571955) is 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1CCSCCc1ccccc1.
What is the InChIKey of 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is WGGQKYOJWFVPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c22-18-20-19-17(16-9-5-2-6-10-16)21(18)12-14-23-13-11-15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,22).
What are the key properties of 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione?
3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 341.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[2-(2-phenylethylsulfanyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146571955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).