5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde

C12H12FN3O — CID 105492399

IUPAC5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)n1nnc(-c2cccc(F)c2)c1C=O
InChIInChI=1S/C12H12FN3O/c1-8(2)16-11(7-17)12(14-15-16)9-4-3-5-10(13)6-9/h3-8H,1-2H3
InChIKeyOVEMLFHEPLQKRP-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.48
Rot. Bonds3

About 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde

5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde (PubChem CID 105492399) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde
PubChem CID105492399
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde
SMILESCC(C)n1nnc(-c2cccc(F)c2)c1C=O
InChIInChI=1S/C12H12FN3O/c1-8(2)16-11(7-17)12(14-15-16)9-4-3-5-10(13)6-9/h3-8H,1-2H3
InChIKeyOVEMLFHEPLQKRP-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde?
The IUPAC name of 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde (CID 105492399) is 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde?
The canonical SMILES for 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde is CC(C)n1nnc(-c2cccc(F)c2)c1C=O.
What is the InChIKey of 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde?
The InChIKey is OVEMLFHEPLQKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-8(2)16-11(7-17)12(14-15-16)9-4-3-5-10(13)6-9/h3-8H,1-2H3.
What are the key properties of 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde?
5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde has a molecular weight of 233.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3-propan-2-yltriazole-4-carbaldehyde is sourced from PubChem (CID 105492399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).