3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one

C11H12N4O2 — CID 135505140

IUPAC3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESCCc1n[nH]c(=O)n1/N=C/c1ccccc1O
InChIInChI=1S/C11H12N4O2/c1-2-10-13-14-11(17)15(10)12-7-8-5-3-4-6-9(8)16/h3-7,16H,2H2,1H3,(H,14,17)/b12-7+
InChIKeySIGSHOBINRFVAZ-KPKJPENVSA-N
MW232.24 g/mol
LogP0.72
Rot. Bonds3

About 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one

3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (PubChem CID 135505140) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
PubChem CID135505140
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
SMILESCCc1n[nH]c(=O)n1/N=C/c1ccccc1O
InChIInChI=1S/C11H12N4O2/c1-2-10-13-14-11(17)15(10)12-7-8-5-3-4-6-9(8)16/h3-7,16H,2H2,1H3,(H,14,17)/b12-7+
InChIKeySIGSHOBINRFVAZ-KPKJPENVSA-N
XLogP0.72
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one (CID 135505140) is 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is CCc1n[nH]c(=O)n1/N=C/c1ccccc1O.
What is the InChIKey of 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
The InChIKey is SIGSHOBINRFVAZ-KPKJPENVSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-10-13-14-11(17)15(10)12-7-8-5-3-4-6-9(8)16/h3-7,16H,2H2,1H3,(H,14,17)/b12-7+.
What are the key properties of 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one?
3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one has a molecular weight of 232.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135505140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).