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

C15H13N3O2S — CID 136935169

IUPAC3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(O)c(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C15H13N3O2S/c1-20-11-7-8-13(19)12(9-11)14-16-17-15(21)18(14)10-5-3-2-4-6-10/h2-9,19H,1H3,(H,17,21)
InChIKeyJQDZHLWHCSLNBV-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.31
Rot. Bonds3

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

3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 136935169) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID136935169
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(O)c(-c2n[nH]c(=S)n2-c2ccccc2)c1
InChIInChI=1S/C15H13N3O2S/c1-20-11-7-8-13(19)12(9-11)14-16-17-15(21)18(14)10-5-3-2-4-6-10/h2-9,19H,1H3,(H,17,21)
InChIKeyJQDZHLWHCSLNBV-UHFFFAOYSA-N
XLogP3.31
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 764325
4-[4-(2,5-dimethoxyphenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]benzene-1,3-diol
CID 950321
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
4-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 831581
2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 676205
4-(2-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 863515
2-{4-[2-(methyloxy)phenyl]-5-sulfanyl-4H-1,2,4-triazol-3-yl}phenol
CID 864381
5-(4-Methoxy-phenyl)-4-phenyl-4h-[1,2,4]triazole-3-thiol
CID 764320
4-(2,5-dimethoxyphenyl)-5-(3-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 892621
5-(4-Methoxy-phenyl)-4-o-tolyl-4H-[1,2,4]triazole-3-thiol
CID 764344
4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 951887

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 136935169) is 3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is COc1ccc(O)c(-c2n[nH]c(=S)n2-c2ccccc2)c1.
What is the InChIKey of 3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JQDZHLWHCSLNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-20-11-7-8-13(19)12(9-11)14-16-17-15(21)18(14)10-5-3-2-4-6-10/h2-9,19H,1H3,(H,17,21).
What are the key properties of 3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2-hydroxy-5-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 299.36 g/mol, XLogP of 3.31, 3 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-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136935169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).