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

C15H19N3O — CID 82205351

IUPAC1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H19N3O/c1-4-5-8-18-15(14(10-19)16-17-18)13-7-6-11(2)12(3)9-13/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyPMKQNGRXUGFZNM-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.17
Rot. Bonds5

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

1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde (PubChem CID 82205351) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
PubChem CID82205351
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H19N3O/c1-4-5-8-18-15(14(10-19)16-17-18)13-7-6-11(2)12(3)9-13/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyPMKQNGRXUGFZNM-UHFFFAOYSA-N
XLogP3.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
CID 94944077
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
CID 82205339
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
5-(3,4-dimethylphenyl)-1-(2-ethylphenyl)triazole-4-carbaldehyde
CID 82195119
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 94946024
[5-(3,4-dimethylphenyl)-1-heptyltriazol-4-yl]methanol
CID 82208060
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
5-(3,4-dimethylphenyl)-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198214
5-(4-methylphenyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 82208925
2-butyl-6-(3,4-dimethylphenyl)-3-oxopyridazine-4-carbaldehyde
CID 82447089
1-(3-methylbutyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82208255

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde (CID 82205351) is 1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde is CCCCn1nnc(C=O)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
The InChIKey is PMKQNGRXUGFZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-5-8-18-15(14(10-19)16-17-18)13-7-6-11(2)12(3)9-13/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde?
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde has a molecular weight of 257.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82205351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).