5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde

C10H5ClF3N3O — CID 118280126

IUPAC5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde
SMILESO=Cc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C10H5ClF3N3O/c11-7-1-2-8(6(3-7)5-18)17-4-9(15-16-17)10(12,13)14/h1-5H
InChIKeyZBJFDLUMNVHEPR-UHFFFAOYSA-N
MW275.62 g/mol
LogP2.75
Rot. Bonds2

About 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde

5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde (PubChem CID 118280126) has the molecular formula C10H5ClF3N3O and a molecular weight of 275.62 g/mol. Its IUPAC name is 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde
PubChem CID118280126
Molecular FormulaC10H5ClF3N3O
Molecular Weight275.62 g/mol
Exact Mass275.01
IUPAC Name5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde
SMILESO=Cc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C10H5ClF3N3O/c11-7-1-2-8(6(3-7)5-18)17-4-9(15-16-17)10(12,13)14/h1-5H
InChIKeyZBJFDLUMNVHEPR-UHFFFAOYSA-N
XLogP2.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.62
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde?
The IUPAC name of 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde (CID 118280126) is 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde?
The canonical SMILES for 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde is O=Cc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde?
The InChIKey is ZBJFDLUMNVHEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3O/c11-7-1-2-8(6(3-7)5-18)17-4-9(15-16-17)10(12,13)14/h1-5H.
What are the key properties of 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde?
5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde has a molecular weight of 275.62 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]benzaldehyde is sourced from PubChem (CID 118280126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).