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

C17H17N3O2S — CID 146562872

IUPAC3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(O)c(-c2n[nH]c(=S)n2CCc2ccccc2)c1
InChIInChI=1S/C17H17N3O2S/c1-22-13-7-8-15(21)14(11-13)16-18-19-17(23)20(16)10-9-12-5-3-2-4-6-12/h2-8,11,21H,9-10H2,1H3,(H,19,23)
InChIKeyCXIYZCPODRYEPM-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.56
Rot. Bonds5

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

3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 146562872) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID146562872
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(O)c(-c2n[nH]c(=S)n2CCc2ccccc2)c1
InChIInChI=1S/C17H17N3O2S/c1-22-13-7-8-15(21)14(11-13)16-18-19-17(23)20(16)10-9-12-5-3-2-4-6-12/h2-8,11,21H,9-10H2,1H3,(H,19,23)
InChIKeyCXIYZCPODRYEPM-UHFFFAOYSA-N
XLogP3.56
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 146562872) is 3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is COc1ccc(O)c(-c2n[nH]c(=S)n2CCc2ccccc2)c1.
What is the InChIKey of 3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CXIYZCPODRYEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-22-13-7-8-15(21)14(11-13)16-18-19-17(23)20(16)10-9-12-5-3-2-4-6-12/h2-8,11,21H,9-10H2,1H3,(H,19,23).
What are the key properties of 3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methoxyphenyl)-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 146562872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).