1-benzyl-5-chlorotriazole-4-carbaldehyde

C10H8ClN3O — CID 13413902

IUPAC1-benzyl-5-chlorotriazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccccc2)c1Cl
InChIInChI=1S/C10H8ClN3O/c11-10-9(7-15)12-13-14(10)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyKJXBRPRDPKULGS-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.79
Rot. Bonds3

About 1-benzyl-5-chlorotriazole-4-carbaldehyde

1-benzyl-5-chlorotriazole-4-carbaldehyde (PubChem CID 13413902) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 1-benzyl-5-chlorotriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-chlorotriazole-4-carbaldehyde
PubChem CID13413902
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name1-benzyl-5-chlorotriazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2ccccc2)c1Cl
InChIInChI=1S/C10H8ClN3O/c11-10-9(7-15)12-13-14(10)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKeyKJXBRPRDPKULGS-UHFFFAOYSA-N
XLogP1.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.79
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 1-benzyl-5-chlorotriazole-4-carbaldehyde?
The IUPAC name of 1-benzyl-5-chlorotriazole-4-carbaldehyde (CID 13413902) is 1-benzyl-5-chlorotriazole-4-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-chlorotriazole-4-carbaldehyde?
The canonical SMILES for 1-benzyl-5-chlorotriazole-4-carbaldehyde is O=Cc1nnn(Cc2ccccc2)c1Cl.
What is the InChIKey of 1-benzyl-5-chlorotriazole-4-carbaldehyde?
The InChIKey is KJXBRPRDPKULGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c11-10-9(7-15)12-13-14(10)6-8-4-2-1-3-5-8/h1-5,7H,6H2.
What are the key properties of 1-benzyl-5-chlorotriazole-4-carbaldehyde?
1-benzyl-5-chlorotriazole-4-carbaldehyde has a molecular weight of 221.65 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chlorotriazole-4-carbaldehyde is sourced from PubChem (CID 13413902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).