4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde

C10H8ClN3O — CID 114689657

IUPAC4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde
SMILESCn1nncc1-c1cc(Cl)ccc1C=O
InChIInChI=1S/C10H8ClN3O/c1-14-10(5-12-13-14)9-4-8(11)3-2-7(9)6-15/h2-6H,1H3
InChIKeyUQBPUQGLMHMZAY-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.95
Rot. Bonds2

About 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde

4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde (PubChem CID 114689657) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde
PubChem CID114689657
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde
SMILESCn1nncc1-c1cc(Cl)ccc1C=O
InChIInChI=1S/C10H8ClN3O/c1-14-10(5-12-13-14)9-4-8(11)3-2-7(9)6-15/h2-6H,1H3
InChIKeyUQBPUQGLMHMZAY-UHFFFAOYSA-N
XLogP1.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.95
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 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde?
The IUPAC name of 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde (CID 114689657) is 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde.
What is the SMILES notation for 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde?
The canonical SMILES for 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde is Cn1nncc1-c1cc(Cl)ccc1C=O.
What is the InChIKey of 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde?
The InChIKey is UQBPUQGLMHMZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c1-14-10(5-12-13-14)9-4-8(11)3-2-7(9)6-15/h2-6H,1H3.
What are the key properties of 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde?
4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde has a molecular weight of 221.65 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methyltriazol-4-yl)benzaldehyde is sourced from PubChem (CID 114689657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).