1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde

C11H10ClN3O3 — CID 122241271

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1cc(OC)c(-n2cc(C=O)nn2)cc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-17-10-4-11(18-2)9(3-8(10)12)15-5-7(6-16)13-14-15/h3-6H,1-2H3
InChIKeyNBRISWMRJMMINI-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.75
Rot. Bonds4

About 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde

1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde (PubChem CID 122241271) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde
PubChem CID122241271
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde
SMILESCOc1cc(OC)c(-n2cc(C=O)nn2)cc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-17-10-4-11(18-2)9(3-8(10)12)15-5-7(6-16)13-14-15/h3-6H,1-2H3
InChIKeyNBRISWMRJMMINI-UHFFFAOYSA-N
XLogP1.75
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2,4-dimethoxyphenyl)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-chloro-5-methoxyphenyl)triazole-4-carbaldehyde
CID 66214619
1-(2,5-dichloro-4-methylphenyl)triazole-4-carbaldehyde
CID 104728558
ethyl 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carboxylate
CID 122241457
1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617560
4-chloro-5-methoxy-2-methylbenzaldehyde
CID 84769512
1-(5-chloro-2,4-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 53366322
N-[[1-(5-chloro-2,4-dimethoxyphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736289
1-(5-chloro-2,4-dimethoxyphenyl)-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 58731018
3-(4-chloro-2,5-dimethoxyphenyl)imidazole-4-carbaldehyde
CID 66148246
1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 82200947
1-(5-bromo-4-fluoro-2-methylphenyl)triazole-4-carbaldehyde
CID 107590390
1-(2-aminophenyl)triazole-4-carbaldehyde
CID 117167787

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde (CID 122241271) is 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde is COc1cc(OC)c(-n2cc(C=O)nn2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is NBRISWMRJMMINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-17-10-4-11(18-2)9(3-8(10)12)15-5-7(6-16)13-14-15/h3-6H,1-2H3.
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde?
1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 267.67 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 122241271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).