N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide

C12H13FN4O — CID 15943641

IUPACN-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide
SMILESCC(CC(=O)Nc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C12H13FN4O/c1-9(17-8-14-7-15-17)6-12(18)16-11-4-2-10(13)3-5-11/h2-5,7-9H,6H2,1H3,(H,16,18)
InChIKeyIQUABQRSEXBJMH-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.01
Rot. Bonds4

About N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide

N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide (PubChem CID 15943641) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide
PubChem CID15943641
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC NameN-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide
SMILESCC(CC(=O)Nc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C12H13FN4O/c1-9(17-8-14-7-15-17)6-12(18)16-11-4-2-10(13)3-5-11/h2-5,7-9H,6H2,1H3,(H,16,18)
InChIKeyIQUABQRSEXBJMH-UHFFFAOYSA-N
XLogP2.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide (CID 15943641) is N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide is CC(CC(=O)Nc1ccc(F)cc1)n1cncn1.
What is the InChIKey of N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is IQUABQRSEXBJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-9(17-8-14-7-15-17)6-12(18)16-11-4-2-10(13)3-5-11/h2-5,7-9H,6H2,1H3,(H,16,18).
What are the key properties of N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide?
N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 248.26 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 15943641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).