3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C15H13N3OS — CID 87834891

IUPAC3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H13N3OS/c19-13-9-5-4-6-11(13)10-14-16-17-15(20)18(14)12-7-2-1-3-8-12/h1-9,19H,10H2,(H,17,20)
InChIKeyYRINWXNMOQIRAY-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.23
Rot. Bonds3

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

3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 87834891) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID87834891
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1Cc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C15H13N3OS/c19-13-9-5-4-6-11(13)10-14-16-17-15(20)18(14)12-7-2-1-3-8-12/h1-9,19H,10H2,(H,17,20)
InChIKeyYRINWXNMOQIRAY-UHFFFAOYSA-N
XLogP3.23
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.23
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-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 87834891) is 3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccccc1Cc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is YRINWXNMOQIRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-13-9-5-4-6-11(13)10-14-16-17-15(20)18(14)12-7-2-1-3-8-12/h1-9,19H,10H2,(H,17,20).
What are the key properties of 3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 87834891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).