5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde

C17H23N3O2 — CID 82199904

IUPAC5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-4-5-6-17-16(11-21)18-19-20(17)14-7-9-15(10-8-14)22-12-13(2)3/h7-11,13H,4-6,12H2,1-3H3
InChIKeyFXLOUQULUMLIMH-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.46
Rot. Bonds8

About 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde

5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde (PubChem CID 82199904) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
PubChem CID82199904
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C17H23N3O2/c1-4-5-6-17-16(11-21)18-19-20(17)14-7-9-15(10-8-14)22-12-13(2)3/h7-11,13H,4-6,12H2,1-3H3
InChIKeyFXLOUQULUMLIMH-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
1-(4-butoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82200450
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
[1-[4-(2-methylpropoxy)phenyl]-5-propyltriazol-4-yl]methanol
CID 82199899
1-(4-ethylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82198380
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82199258
1-[4-(2-methylpropoxy)phenyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 94940298
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
1-(4-butoxyphenyl)-5-cyclobutyltriazole-4-carbaldehyde
CID 82200474
5-propyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbaldehyde
CID 82199580
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde?
The IUPAC name of 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde (CID 82199904) is 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde is CCCCc1c(C=O)nnn1-c1ccc(OCC(C)C)cc1.
What is the InChIKey of 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde?
The InChIKey is FXLOUQULUMLIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-5-6-17-16(11-21)18-19-20(17)14-7-9-15(10-8-14)22-12-13(2)3/h7-11,13H,4-6,12H2,1-3H3.
What are the key properties of 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde?
5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde has a molecular weight of 301.39 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[4-(2-methylpropoxy)phenyl]triazole-4-carbaldehyde is sourced from PubChem (CID 82199904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).