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

C11H11N3OS — CID 738808

IUPAC3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccccc2O)n[nH]c1=S
InChIInChI=1S/C11H11N3OS/c1-2-7-14-10(12-13-11(14)16)8-5-3-4-6-9(8)15/h2-6,15H,1,7H2,(H,13,16)
InChIKeyKZAQFAGWXZOUIA-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.50
Rot. Bonds3

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

3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 738808) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID738808
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2ccccc2O)n[nH]c1=S
InChIInChI=1S/C11H11N3OS/c1-2-7-14-10(12-13-11(14)16)8-5-3-4-6-9(8)15/h2-6,15H,1,7H2,(H,13,16)
InChIKeyKZAQFAGWXZOUIA-UHFFFAOYSA-N
XLogP2.50
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 738808) is 3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2ccccc2O)n[nH]c1=S.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is KZAQFAGWXZOUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-2-7-14-10(12-13-11(14)16)8-5-3-4-6-9(8)15/h2-6,15H,1,7H2,(H,13,16).
What are the key properties of 3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 233.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 738808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).