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

C18H19N3OS — CID 2797305

IUPAC3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2CCc2ccccc2)cc1
InChIInChI=1S/C18H19N3OS/c22-16-9-6-15(7-10-16)8-11-17-19-20-18(23)21(17)13-12-14-4-2-1-3-5-14/h1-7,9-10,22H,8,11-13H2,(H,20,23)
InChIKeyXTVRLXINWABNSK-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.67
Rot. Bonds6

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

3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2797305) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID2797305
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(CCc2n[nH]c(=S)n2CCc2ccccc2)cc1
InChIInChI=1S/C18H19N3OS/c22-16-9-6-15(7-10-16)8-11-17-19-20-18(23)21(17)13-12-14-4-2-1-3-5-14/h1-7,9-10,22H,8,11-13H2,(H,20,23)
InChIKeyXTVRLXINWABNSK-UHFFFAOYSA-N
XLogP3.67
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.67
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-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 2797305) is 3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(CCc2n[nH]c(=S)n2CCc2ccccc2)cc1.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XTVRLXINWABNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c22-16-9-6-15(7-10-16)8-11-17-19-20-18(23)21(17)13-12-14-4-2-1-3-5-14/h1-7,9-10,22H,8,11-13H2,(H,20,23).
What are the key properties of 3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-[2-(4-hydroxyphenyl)ethyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 325.44 g/mol, XLogP of 3.67, 6 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-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2797305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).