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

C11H19FN4O — CID 126590542

IUPACN-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide
SMILESCCCCNC(=O)CCc1cn(CCF)nn1
InChIInChI=1S/C11H19FN4O/c1-2-3-7-13-11(17)5-4-10-9-16(8-6-12)15-14-10/h9H,2-8H2,1H3,(H,13,17)
InChIKeyFWCXYYSZKIFMBU-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.10
Rot. Bonds8

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

N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide (PubChem CID 126590542) has the molecular formula C11H19FN4O and a molecular weight of 242.30 g/mol. Its IUPAC name is N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide
PubChem CID126590542
Molecular FormulaC11H19FN4O
Molecular Weight242.30 g/mol
Exact Mass242.15
IUPAC NameN-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide
SMILESCCCCNC(=O)CCc1cn(CCF)nn1
InChIInChI=1S/C11H19FN4O/c1-2-3-7-13-11(17)5-4-10-9-16(8-6-12)15-14-10/h9H,2-8H2,1H3,(H,13,17)
InChIKeyFWCXYYSZKIFMBU-UHFFFAOYSA-N
XLogP1.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.10
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 N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide?
The IUPAC name of N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide (CID 126590542) is N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide.
What is the SMILES notation for N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide?
The canonical SMILES for N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide is CCCCNC(=O)CCc1cn(CCF)nn1.
What is the InChIKey of N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide?
The InChIKey is FWCXYYSZKIFMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN4O/c1-2-3-7-13-11(17)5-4-10-9-16(8-6-12)15-14-10/h9H,2-8H2,1H3,(H,13,17).
What are the key properties of N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide?
N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide has a molecular weight of 242.30 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[1-(2-fluoroethyl)triazol-4-yl]propanamide is sourced from PubChem (CID 126590542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).