5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde

C12H10FN3O — CID 105489033

IUPAC5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1c(C2CC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C12H10FN3O/c13-9-3-5-10(6-4-9)16-11(7-17)12(14-15-16)8-1-2-8/h3-8H,1-2H2
InChIKeyLCVZOHKCWXUQSP-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.10
Rot. Bonds3

About 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde

5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde (PubChem CID 105489033) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde
PubChem CID105489033
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1c(C2CC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C12H10FN3O/c13-9-3-5-10(6-4-9)16-11(7-17)12(14-15-16)8-1-2-8/h3-8H,1-2H2
InChIKeyLCVZOHKCWXUQSP-UHFFFAOYSA-N
XLogP2.10
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.10
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

3-cyclopentyl-5-cyclopropyltriazole-4-carbaldehyde
CID 105457641
5-cyclopropyl-3-propan-2-yltriazole-4-carbaldehyde
CID 105438174
5-cycloheptyl-3-methyltriazole-4-carbaldehyde
CID 105460836
1-(4-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carbaldehyde
CID 82196784
4-[5-(aminomethyl)-4-cyclopropyltriazol-1-yl]phenol
CID 105488090
3-(4-methylphenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 105486843
1-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde
CID 82196761
3-cyclopropyl-1-(4-fluorophenyl)-5-propylpyrazole-4-carboxylic acid
CID 42819806
5-cyclopropyl-1-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)triazole-4-carboxamide
CID 71881070
3-cyclopropyl-1-(4-fluorophenyl)pyrazole-5-carboxylic acid
CID 82376267
5-cyclopropyl-1-(4-fluorophenyl)-N-(2-sulfamoylethyl)triazole-4-carboxamide
CID 51130190
5-cyclopropyl-1-(3-fluorophenyl)pyrazole-3-carbaldehyde
CID 115037644

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde (CID 105489033) is 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde is O=Cc1c(C2CC2)nnn1-c1ccc(F)cc1.
What is the InChIKey of 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde?
The InChIKey is LCVZOHKCWXUQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c13-9-3-5-10(6-4-9)16-11(7-17)12(14-15-16)8-1-2-8/h3-8H,1-2H2.
What are the key properties of 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde?
5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde has a molecular weight of 231.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(4-fluorophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 105489033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).