4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C15H13N3OS — CID 801877

IUPAC4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C15H13N3OS/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,20)
InChIKeyZFHIAAKRSNZISU-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.36
Rot. Bonds3

About 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 801877) has the molecular formula C15H13N3OS and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID801877
Molecular FormulaC15H13N3OS
Molecular Weight283.36 g/mol
Exact Mass283.08
IUPAC Name4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C15H13N3OS/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,20)
InChIKeyZFHIAAKRSNZISU-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 801877) is 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZFHIAAKRSNZISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h1-9,19H,10H2,(H,17,20).
What are the key properties of 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 283.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 801877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).