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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(((2-Aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide
CID 5069
1H-1,2,4-Triazole-3-carboxamide, 5-(((2-aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-, hydrochloride (1:1)
CID 9958041
(5-Chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone
CID 170010
(5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl)(2-chlorophenyl)methanone
CID 626552
[5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl]phenylmethanone
CID 12246016
2',5-Dichloro-2-(3-hydroxymethyl-5-methyl-4H-1,2,4-triazol-4-yl)benzophenone
CID 6452950
Triazolo-benzophenone
CID 163036
(5-Chloro-2-{3-methyl-5-[(morpholin-4-yl)methyl]-4H-1,2,4-triazol-4-yl}phenyl)(phenyl)methanone
CID 324092
(5-Chloro-2-(3-methyl-5-((methylamino)methyl)-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone
CID 3082478
5-chloro-2-(3-glycylaminomethyl-4H-1,2,4-triazol-4-yl)-benzophenone
CID 15567879
2-Amino-N-((4-(2-benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazol-3-yl)methyl)acetamide
CID 15567880
[5-Chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
CID 21496145

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).