5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde

C14H16FN3O — CID 82203891

IUPAC5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1Cc1ccccc1F
InChIInChI=1S/C14H16FN3O/c1-2-3-8-14-13(10-19)16-17-18(14)9-11-6-4-5-7-12(11)15/h4-7,10H,2-3,8-9H2,1H3
InChIKeyJSJWUXDPEOPTCV-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.62
Rot. Bonds6

About 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde

5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde (PubChem CID 82203891) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
PubChem CID82203891
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
SMILESCCCCc1c(C=O)nnn1Cc1ccccc1F
InChIInChI=1S/C14H16FN3O/c1-2-3-8-14-13(10-19)16-17-18(14)9-11-6-4-5-7-12(11)15/h4-7,10H,2-3,8-9H2,1H3
InChIKeyJSJWUXDPEOPTCV-UHFFFAOYSA-N
XLogP2.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.62
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

1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82203906
1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
CID 82203900
1-[(4-fluorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203486
1-[(2-fluorophenyl)methyl]-5-propyltriazole-4-carboxylic acid
CID 56828774
1-[(2-fluorophenyl)methyl]-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 94943529
5-cyclohexyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde
CID 82203909
1-butyl-5-(3-phenoxypropyl)triazole-4-carbaldehyde
CID 82205393
1-[(2,6-dichlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203463
5-benzyl-1-butyltriazole-4-carbaldehyde
CID 82205366
1-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203912
5-butyl-1-[3-(4-methoxyphenoxy)propyl]triazole-4-carbaldehyde
CID 94945215
5-butyl-1-[3-(4-ethylphenoxy)propyl]triazole-4-carbaldehyde
CID 94945193

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde (CID 82203891) is 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde is CCCCc1c(C=O)nnn1Cc1ccccc1F.
What is the InChIKey of 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde?
The InChIKey is JSJWUXDPEOPTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-2-3-8-14-13(10-19)16-17-18(14)9-11-6-4-5-7-12(11)15/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde?
5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde has a molecular weight of 261.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[(2-fluorophenyl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 82203891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).