2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde

C9H4ClF3N4O — CID 19778384

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C9H4ClF3N4O/c10-7-1-5(9(11,12)13)2-14-8(7)17-15-3-6(4-18)16-17/h1-4H
InChIKeyJVJIALDWZYTLTA-UHFFFAOYSA-N
MW276.61 g/mol
LogP2.15
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde (PubChem CID 19778384) has the molecular formula C9H4ClF3N4O and a molecular weight of 276.61 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde
PubChem CID19778384
Molecular FormulaC9H4ClF3N4O
Molecular Weight276.61 g/mol
Exact Mass276.00
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ncc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C9H4ClF3N4O/c10-7-1-5(9(11,12)13)2-14-8(7)17-15-3-6(4-18)16-17/h1-4H
InChIKeyJVJIALDWZYTLTA-UHFFFAOYSA-N
XLogP2.15
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.61
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde 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 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde (CID 19778384) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde is O=Cc1cnn(-c2ncc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde?
The InChIKey is JVJIALDWZYTLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N4O/c10-7-1-5(9(11,12)13)2-14-8(7)17-15-3-6(4-18)16-17/h1-4H.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde has a molecular weight of 276.61 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]triazole-4-carbaldehyde is sourced from PubChem (CID 19778384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).