4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde

C18H17N3O3 — CID 177345748

IUPAC4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=O)n2-c2ccc(C=O)cc2)c1
InChIInChI=1S/C18H17N3O3/c1-11(2)13-5-8-16(23)15(9-13)17-19-20-18(24)21(17)14-6-3-12(10-22)4-7-14/h3-11,23H,1-2H3,(H,20,24)
InChIKeyVTQZPNFAZMQFDC-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.87
Rot. Bonds4

About 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde

4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde (PubChem CID 177345748) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde
PubChem CID177345748
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=O)n2-c2ccc(C=O)cc2)c1
InChIInChI=1S/C18H17N3O3/c1-11(2)13-5-8-16(23)15(9-13)17-19-20-18(24)21(17)14-6-3-12(10-22)4-7-14/h3-11,23H,1-2H3,(H,20,24)
InChIKeyVTQZPNFAZMQFDC-UHFFFAOYSA-N
XLogP2.87
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde 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 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde?
The IUPAC name of 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde (CID 177345748) is 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde?
The canonical SMILES for 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde is CC(C)c1ccc(O)c(-c2n[nH]c(=O)n2-c2ccc(C=O)cc2)c1.
What is the InChIKey of 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde?
The InChIKey is VTQZPNFAZMQFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11(2)13-5-8-16(23)15(9-13)17-19-20-18(24)21(17)14-6-3-12(10-22)4-7-14/h3-11,23H,1-2H3,(H,20,24).
What are the key properties of 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde?
4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde has a molecular weight of 323.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde is sourced from PubChem (CID 177345748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).