1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde

C12H12FN3O — CID 82196457

IUPAC1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)nnn1-c1ccccc1F
InChIInChI=1S/C12H12FN3O/c1-8(2)12-10(7-17)14-15-16(12)11-6-4-3-5-9(11)13/h3-8H,1-2H3
InChIKeyGWSVSHVLVMHXMV-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.34
Rot. Bonds3

About 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde

1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde (PubChem CID 82196457) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde
PubChem CID82196457
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)c1c(C=O)nnn1-c1ccccc1F
InChIInChI=1S/C12H12FN3O/c1-8(2)12-10(7-17)14-15-16(12)11-6-4-3-5-9(11)13/h3-8H,1-2H3
InChIKeyGWSVSHVLVMHXMV-UHFFFAOYSA-N
XLogP2.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.34
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-difluorophenyl)-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196544
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045
[1-(2-fluorophenyl)-5-methyltriazol-4-yl]methanediol
CID 163437904
1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazole-4-carbaldehyde
CID 82203900
1-[(2-fluorophenyl)methyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 82203906
5-(2-methylpropyl)-1-naphthalen-1-yltriazole-4-carbaldehyde
CID 82199745
[1-(2-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 66441076
1-[1-(2-fluorophenyl)tetrazol-5-yl]ethanone
CID 84673857
2-(2-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
CID 175512323
1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82195057
1-(2,5-dimethylphenyl)-5-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82195829

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde (CID 82196457) is 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde is CC(C)c1c(C=O)nnn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is GWSVSHVLVMHXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-8(2)12-10(7-17)14-15-16(12)11-6-4-3-5-9(11)13/h3-8H,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde?
1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 233.25 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 82196457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).