5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde

C13H11Cl2N3O — CID 82210709

IUPAC5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
SMILESC=C(C)Cn1nnc(C=O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O/c1-8(2)6-18-13(12(7-19)16-17-18)9-3-4-10(14)11(15)5-9/h3-5,7H,1,6H2,2H3
InChIKeyWTOFVIQRLBFODK-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.64
Rot. Bonds4

About 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde

5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde (PubChem CID 82210709) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
PubChem CID82210709
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
SMILESC=C(C)Cn1nnc(C=O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2N3O/c1-8(2)6-18-13(12(7-19)16-17-18)9-3-4-10(14)11(15)5-9/h3-5,7H,1,6H2,2H3
InChIKeyWTOFVIQRLBFODK-UHFFFAOYSA-N
XLogP3.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-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

1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82210670
1-(2-methylprop-2-enyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82210820
[5-(3-chlorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210758
5-(3,4-difluorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210621
5-(4-chlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbonitrile
CID 82210762
5-[(2,6-dimethylphenoxy)methyl]-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde
CID 82210784
5-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 94943326
1-[(4-chlorophenyl)methyl]-5-phenyltriazole-4-carbaldehyde
CID 82203337
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
CID 94944077
1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde
CID 82203525
5-(3-fluorophenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208607

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde (CID 82210709) is 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde is C=C(C)Cn1nnc(C=O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde?
The InChIKey is WTOFVIQRLBFODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c1-8(2)6-18-13(12(7-19)16-17-18)9-3-4-10(14)11(15)5-9/h3-5,7H,1,6H2,2H3.
What are the key properties of 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde?
5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde has a molecular weight of 296.16 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1-(2-methylprop-2-enyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82210709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).