5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde

C15H19N3O3 — CID 82205109

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde
SMILESCCCn1nnc(C=O)c1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19N3O3/c1-4-7-18-13(12(10-19)16-17-18)8-11-5-6-14(20-2)15(9-11)21-3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyQDWIPCVPWXTPNS-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.11
Rot. Bonds7

About 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde

5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde (PubChem CID 82205109) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde
PubChem CID82205109
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde
SMILESCCCn1nnc(C=O)c1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H19N3O3/c1-4-7-18-13(12(10-19)16-17-18)8-11-5-6-14(20-2)15(9-11)21-3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyQDWIPCVPWXTPNS-UHFFFAOYSA-N
XLogP2.11
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-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

5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 94944762
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
[5-[2-(3,4-dimethoxyphenyl)ethyl]-1-propyltriazol-4-yl]methanol
CID 82205067
5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 94946173
5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
CID 94944077
5-[(4-methoxyphenyl)methyl]-1-propyltriazole-4-carbonitrile
CID 82204993
2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzaldehyde
CID 11034426
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
1-(5-chloro-2-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82198930
5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole
CID 15557955
[5-[(4-fluorophenyl)methyl]-1-propyltriazol-4-yl]methanol
CID 82204986

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde (CID 82205109) is 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde is CCCn1nnc(C=O)c1Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde?
The InChIKey is QDWIPCVPWXTPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-7-18-13(12(10-19)16-17-18)8-11-5-6-14(20-2)15(9-11)21-3/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde?
5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde has a molecular weight of 289.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde is sourced from PubChem (CID 82205109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).