3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide

C12H21FN4O — CID 126590625

IUPAC3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide
SMILESCCCCCNC(=O)CCc1cn(CCF)nn1
InChIInChI=1S/C12H21FN4O/c1-2-3-4-8-14-12(18)6-5-11-10-17(9-7-13)16-15-11/h10H,2-9H2,1H3,(H,14,18)
InChIKeyBYEKKZCDVGOYSI-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.49
Rot. Bonds9

About 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide

3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide (PubChem CID 126590625) has the molecular formula C12H21FN4O and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide.

Molecular Properties

Compound Name3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide
PubChem CID126590625
Molecular FormulaC12H21FN4O
Molecular Weight256.32 g/mol
Exact Mass256.17
IUPAC Name3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide
SMILESCCCCCNC(=O)CCc1cn(CCF)nn1
InChIInChI=1S/C12H21FN4O/c1-2-3-4-8-14-12(18)6-5-11-10-17(9-7-13)16-15-11/h10H,2-9H2,1H3,(H,14,18)
InChIKeyBYEKKZCDVGOYSI-UHFFFAOYSA-N
XLogP1.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide?
The IUPAC name of 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide (CID 126590625) is 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide.
What is the SMILES notation for 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide?
The canonical SMILES for 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide is CCCCCNC(=O)CCc1cn(CCF)nn1.
What is the InChIKey of 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide?
The InChIKey is BYEKKZCDVGOYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN4O/c1-2-3-4-8-14-12(18)6-5-11-10-17(9-7-13)16-15-11/h10H,2-9H2,1H3,(H,14,18).
What are the key properties of 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide?
3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide has a molecular weight of 256.32 g/mol, XLogP of 1.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluoroethyl)triazol-4-yl]-N-pentylpropanamide is sourced from PubChem (CID 126590625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).