5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde

C17H23N3O3 — CID 94940144

IUPAC5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H23N3O3/c1-4-7-8-15-14(12-21)18-19-20(15)13-9-10-16(22-5-2)17(11-13)23-6-3/h9-12H,4-8H2,1-3H3
InChIKeyYQBAXEDXAXILTI-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.22
Rot. Bonds9

About 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde

5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde (PubChem CID 94940144) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
PubChem CID94940144
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H23N3O3/c1-4-7-8-15-14(12-21)18-19-20(15)13-9-10-16(22-5-2)17(11-13)23-6-3/h9-12H,4-8H2,1-3H3
InChIKeyYQBAXEDXAXILTI-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
CID 82199904
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82199258
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82200845
1-(4-methoxy-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197393
5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
CID 82195790
1-(3,4-diethoxyphenyl)-5-(methoxymethyl)triazole-4-carbonitrile
CID 82200853
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde (CID 94940144) is 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde is CCCCc1c(C=O)nnn1-c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is YQBAXEDXAXILTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-4-7-8-15-14(12-21)18-19-20(15)13-9-10-16(22-5-2)17(11-13)23-6-3/h9-12H,4-8H2,1-3H3.
What are the key properties of 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde?
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 317.39 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 94940144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).