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

C17H23N3O3 — CID 94944762

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCOc1ccc(Cc2c(C=O)nnn2CCC(C)C)cc1OC
InChIInChI=1S/C17H23N3O3/c1-12(2)7-8-20-15(14(11-21)18-19-20)9-13-5-6-16(22-3)17(10-13)23-4/h5-6,10-12H,7-9H2,1-4H3
InChIKeyREECZJOZUQMTIC-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.74
Rot. Bonds8

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

5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde (PubChem CID 94944762) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
PubChem CID94944762
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
SMILESCOc1ccc(Cc2c(C=O)nnn2CCC(C)C)cc1OC
InChIInChI=1S/C17H23N3O3/c1-12(2)7-8-20-15(14(11-21)18-19-20)9-13-5-6-16(22-3)17(10-13)23-4/h5-6,10-12H,7-9H2,1-4H3
InChIKeyREECZJOZUQMTIC-UHFFFAOYSA-N
XLogP2.74
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.74
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-(3-methylbutyl)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

5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde
CID 82205109
5-[(4-ethylphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208359
5-(2-methoxyphenyl)-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208267
1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
CID 82208213
5-[(4-methoxyphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)triazole-4-carbaldehyde
CID 94946173
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255
2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzaldehyde
CID 11034426
5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
CID 94944077
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208228
5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole
CID 15557955
5-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208619

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde (CID 94944762) is 5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde is COc1ccc(Cc2c(C=O)nnn2CCC(C)C)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde?
The InChIKey is REECZJOZUQMTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(2)7-8-20-15(14(11-21)18-19-20)9-13-5-6-16(22-3)17(10-13)23-4/h5-6,10-12H,7-9H2,1-4H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde?
5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde has a molecular weight of 317.39 g/mol, XLogP of 2.74, 8 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-(3-methylbutyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94944762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).