5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde

C15H19N3O — CID 82195790

IUPAC5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1cc(C)ccc1C
InChIInChI=1S/C15H19N3O/c1-4-5-6-14-13(10-19)16-17-18(14)15-9-11(2)7-8-12(15)3/h7-10H,4-6H2,1-3H3
InChIKeyPVDDNKUAQVPZOC-UHFFFAOYSA-N
MW257.34 g/mol
LogP3.04
Rot. Bonds5

About 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde

5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde (PubChem CID 82195790) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
PubChem CID82195790
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1-c1cc(C)ccc1C
InChIInChI=1S/C15H19N3O/c1-4-5-6-14-13(10-19)16-17-18(14)15-9-11(2)7-8-12(15)3/h7-10H,4-6H2,1-3H3
InChIKeyPVDDNKUAQVPZOC-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde
CID 82197695
[5-butyl-1-(2,5-dimethylphenyl)triazol-4-yl]methanol
CID 82195788
1-(2,5-dimethylphenyl)-5-(4-methylphenyl)triazole-4-carbaldehyde
CID 82195826
5-ethyl-1-(2-methylphenyl)triazole-4-carbaldehyde
CID 82198163
5-butyl-1-(3,4-diethoxyphenyl)triazole-4-carbaldehyde
CID 94940144
[1-(2,5-dimethylphenyl)-5-propyltriazol-4-yl]methanamine
CID 82195870
5-benzyl-1-(2,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82198564
5-butyl-1-(4-ethoxyphenyl)triazole-4-carbaldehyde
CID 82195983
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94936057
4-(5-butyl-4-formyltriazol-1-yl)benzenesulfonamide
CID 94938429
5-(5-butyl-4-formyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82199258
1-(2-methoxy-5-methylphenyl)-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82200668

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde (CID 82195790) is 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde is CCCCc1c(C=O)nnn1-c1cc(C)ccc1C.
What is the InChIKey of 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde?
The InChIKey is PVDDNKUAQVPZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-5-6-14-13(10-19)16-17-18(14)15-9-11(2)7-8-12(15)3/h7-10H,4-6H2,1-3H3.
What are the key properties of 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde?
5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde has a molecular weight of 257.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82195790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).