1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde

C15H18ClN3O2 — CID 94937334

IUPAC1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCC(CC)c1c(C=O)nnn1-c1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c1-4-10(5-2)15-13(9-20)17-18-19(15)11-6-7-14(21-3)12(16)8-11/h6-10H,4-5H2,1-3H3
InChIKeyQVJWTVRBNZDFTK-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.65
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde

1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde (PubChem CID 94937334) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
PubChem CID94937334
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
SMILESCCC(CC)c1c(C=O)nnn1-c1ccc(OC)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c1-4-10(5-2)15-13(9-20)17-18-19(15)11-6-7-14(21-3)12(16)8-11/h6-10H,4-5H2,1-3H3
InChIKeyQVJWTVRBNZDFTK-UHFFFAOYSA-N
XLogP3.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-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-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
1-(4-butylphenyl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 82195927
1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82198930
[1-(3-chloro-4-fluorophenyl)-5-pentan-3-yltriazol-4-yl]methanol
CID 82195374
[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]methanamine
CID 62737585
2-[1-(3-chloro-4-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070392
propan-2-yl 1-(3-chloro-4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836336
1-[1-(4-chloro-3-methoxyphenyl)-5-ethyltriazol-4-yl]-N-methylpropan-1-amine
CID 107622879
1-(2-methoxy-5-methylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82200668
1-(4-methyl-1,3-thiazol-2-yl)-5-pentan-3-yltriazole-4-carbaldehyde
CID 82221035
1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82198943
[1-(3-chloro-4-methoxyphenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 95483572

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde (CID 94937334) is 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde is CCC(CC)c1c(C=O)nnn1-c1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde?
The InChIKey is QVJWTVRBNZDFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-4-10(5-2)15-13(9-20)17-18-19(15)11-6-7-14(21-3)12(16)8-11/h6-10H,4-5H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde?
1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde has a molecular weight of 307.78 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5-pentan-3-yltriazole-4-carbaldehyde is sourced from PubChem (CID 94937334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).