5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde

C17H23N3O3 — CID 94944077

IUPAC5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H23N3O3/c1-4-5-6-7-10-20-17(14(12-21)18-19-20)13-8-9-15(22-2)16(11-13)23-3/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyOASUVRDSKMSMGI-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.36
Rot. Bonds9

About 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde

5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde (PubChem CID 94944077) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
PubChem CID94944077
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
SMILESCCCCCCn1nnc(C=O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H23N3O3/c1-4-5-6-7-10-20-17(14(12-21)18-19-20)13-8-9-15(22-2)16(11-13)23-3/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyOASUVRDSKMSMGI-UHFFFAOYSA-N
XLogP3.36
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
CID 82205339
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
CID 98824375
[5-(3,4-dimethoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205143
5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde
CID 82205109
[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
CID 82208060
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbaldehyde
CID 82206052
1-heptyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 98824349

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde (CID 94944077) is 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde is CCCCCCn1nnc(C=O)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde?
The InChIKey is OASUVRDSKMSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-5-6-7-10-20-17(14(12-21)18-19-20)13-8-9-15(22-2)16(11-13)23-3/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde?
5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde has a molecular weight of 317.39 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde is sourced from PubChem (CID 94944077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).