1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde

C14H17N3O2 — CID 82205339

IUPAC1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1-c1cccc(OC)c1
InChIInChI=1S/C14H17N3O2/c1-3-4-8-17-14(13(10-18)15-16-17)11-6-5-7-12(9-11)19-2/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyZXYWDVQWPWKSJM-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.57
Rot. Bonds6

About 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde

1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde (PubChem CID 82205339) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
PubChem CID82205339
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde
SMILESCCCCn1nnc(C=O)c1-c1cccc(OC)c1
InChIInChI=1S/C14H17N3O2/c1-3-4-8-17-14(13(10-18)15-16-17)11-6-5-7-12(9-11)19-2/h5-7,9-10H,3-4,8H2,1-2H3
InChIKeyZXYWDVQWPWKSJM-UHFFFAOYSA-N
XLogP2.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.57
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-(3-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carbaldehyde
CID 82208619
2-[4-formyl-5-(3-methoxyphenyl)triazol-1-yl]acetonitrile
CID 82206461
1-heptyl-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 82208059
5-(3,4-dimethoxyphenyl)-1-hexyltriazole-4-carbaldehyde
CID 94944077
1-butyl-5-(3,4-dimethylphenyl)triazole-4-carbaldehyde
CID 82205351
[5-(3-methoxyphenyl)-1-propyltriazol-4-yl]methanamine
CID 82205137
5-(3-methoxyphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204829
5-(4-fluorophenyl)-1-pentyltriazole-4-carbaldehyde
CID 82205689
1-(2-hydroxyethyl)-5-(3-methoxyphenyl)triazole-4-carboxylic acid
CID 82209873
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde (CID 82205339) is 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde is CCCCn1nnc(C=O)c1-c1cccc(OC)c1.
What is the InChIKey of 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde?
The InChIKey is ZXYWDVQWPWKSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-4-8-17-14(13(10-18)15-16-17)11-6-5-7-12(9-11)19-2/h5-7,9-10H,3-4,8H2,1-2H3.
What are the key properties of 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde?
1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde has a molecular weight of 259.31 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(3-methoxyphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82205339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).