3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde

C14H10ClN3O — CID 88564897

IUPAC3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde
SMILESO=Cc1cccc2nnn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C14H10ClN3O/c15-12-6-4-10(5-7-12)8-18-14-11(9-19)2-1-3-13(14)16-17-18/h1-7,9H,8H2
InChIKeyATCSDOUANWJBLX-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.95
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde

3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde (PubChem CID 88564897) has the molecular formula C14H10ClN3O and a molecular weight of 271.71 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde
PubChem CID88564897
Molecular FormulaC14H10ClN3O
Molecular Weight271.71 g/mol
Exact Mass271.05
IUPAC Name3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde
SMILESO=Cc1cccc2nnn(Cc3ccc(Cl)cc3)c12
InChIInChI=1S/C14H10ClN3O/c15-12-6-4-10(5-7-12)8-18-14-11(9-19)2-1-3-13(14)16-17-18/h1-7,9H,8H2
InChIKeyATCSDOUANWJBLX-UHFFFAOYSA-N
XLogP2.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.95
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 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde?
The IUPAC name of 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde (CID 88564897) is 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde is O=Cc1cccc2nnn(Cc3ccc(Cl)cc3)c12.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde?
The InChIKey is ATCSDOUANWJBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O/c15-12-6-4-10(5-7-12)8-18-14-11(9-19)2-1-3-13(14)16-17-18/h1-7,9H,8H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde?
3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde has a molecular weight of 271.71 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]benzotriazole-4-carbaldehyde is sourced from PubChem (CID 88564897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).