4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde

C16H10F3N3O — CID 90404416

IUPAC4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H10F3N3O/c17-16(18,19)13-5-7-14(8-6-13)22-10-20-15(21-22)12-3-1-11(9-23)2-4-12/h1-10H
InChIKeyNFMWYQVJNRFJFJ-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.77
Rot. Bonds3

About 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde

4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde (PubChem CID 90404416) has the molecular formula C16H10F3N3O and a molecular weight of 317.27 g/mol. Its IUPAC name is 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde.

Molecular Properties

Compound Name4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
PubChem CID90404416
Molecular FormulaC16H10F3N3O
Molecular Weight317.27 g/mol
Exact Mass317.08
IUPAC Name4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H10F3N3O/c17-16(18,19)13-5-7-14(8-6-13)22-10-20-15(21-22)12-3-1-11(9-23)2-4-12/h1-10H
InChIKeyNFMWYQVJNRFJFJ-UHFFFAOYSA-N
XLogP3.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-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-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
The IUPAC name of 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde (CID 90404416) is 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde.
What is the SMILES notation for 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
The canonical SMILES for 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde is O=Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
The InChIKey is NFMWYQVJNRFJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O/c17-16(18,19)13-5-7-14(8-6-13)22-10-20-15(21-22)12-3-1-11(9-23)2-4-12/h1-10H.
What are the key properties of 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde?
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde has a molecular weight of 317.27 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde is sourced from PubChem (CID 90404416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).