3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione

C18H19N3OS — CID 2797306

IUPAC3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(CCc2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C18H19N3OS/c1-13(15-5-3-2-4-6-15)21-17(19-20-18(21)23)12-9-14-7-10-16(22)11-8-14/h2-8,10-11,13,22H,9,12H2,1H3,(H,20,23)
InChIKeyCFOKTTYFJMWEKH-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.04
Rot. Bonds5

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

3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2797306) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2797306
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1ccccc1)n1c(CCc2ccc(O)cc2)n[nH]c1=S
InChIInChI=1S/C18H19N3OS/c1-13(15-5-3-2-4-6-15)21-17(19-20-18(21)23)12-9-14-7-10-16(22)11-8-14/h2-8,10-11,13,22H,9,12H2,1H3,(H,20,23)
InChIKeyCFOKTTYFJMWEKH-UHFFFAOYSA-N
XLogP4.04
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 2797306) is 3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is CC(c1ccccc1)n1c(CCc2ccc(O)cc2)n[nH]c1=S.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CFOKTTYFJMWEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13(15-5-3-2-4-6-15)21-17(19-20-18(21)23)12-9-14-7-10-16(22)11-8-14/h2-8,10-11,13,22H,9,12H2,1H3,(H,20,23).
What are the key properties of 3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 325.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2797306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).