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

C18H19N3S — CID 951891

IUPAC4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H19N3S/c1-2-14-8-11-16(12-9-14)21-17(19-20-18(21)22)13-10-15-6-4-3-5-7-15/h3-9,11-12H,2,10,13H2,1H3,(H,20,22)
InChIKeyDALDMAAFNXFGOM-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.28
Rot. Bonds5

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

4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 951891) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID951891
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C18H19N3S/c1-2-14-8-11-16(12-9-14)21-17(19-20-18(21)22)13-10-15-6-4-3-5-7-15/h3-9,11-12H,2,10,13H2,1H3,(H,20,22)
InChIKeyDALDMAAFNXFGOM-UHFFFAOYSA-N
XLogP4.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.28
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 4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 951891) is 4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is CCc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DALDMAAFNXFGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-2-14-8-11-16(12-9-14)21-17(19-20-18(21)22)13-10-15-6-4-3-5-7-15/h3-9,11-12H,2,10,13H2,1H3,(H,20,22).
What are the key properties of 4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 309.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 951891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).