4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde

C17H12ClN3O2 — CID 12611940

IUPAC4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCc1nnc(C=O)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H12ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyXCXMEYSBBHIZEF-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.27
Rot. Bonds4

About 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde

4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde (PubChem CID 12611940) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
PubChem CID12611940
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
SMILESCc1nnc(C=O)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H12ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyXCXMEYSBBHIZEF-UHFFFAOYSA-N
XLogP3.27
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde (CID 12611940) is 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde is Cc1nnc(C=O)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is XCXMEYSBBHIZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c1-11-19-20-16(10-22)21(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde?
4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 325.76 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzoyl-4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 12611940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).