3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide

C13H13FN4O — CID 77044250

IUPAC3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCCc1ncn[nH]1
InChIInChI=1S/C13H13FN4O/c14-11-4-1-10(2-5-11)3-6-13(19)15-8-7-12-16-9-17-18-12/h1-6,9H,7-8H2,(H,15,19)(H,16,17,18)
InChIKeyYJHNCOPXHLXFHV-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.32
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide

3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (PubChem CID 77044250) has the molecular formula C13H13FN4O and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
PubChem CID77044250
Molecular FormulaC13H13FN4O
Molecular Weight260.27 g/mol
Exact Mass260.11
IUPAC Name3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(F)cc1)NCCc1ncn[nH]1
InChIInChI=1S/C13H13FN4O/c14-11-4-1-10(2-5-11)3-6-13(19)15-8-7-12-16-9-17-18-12/h1-6,9H,7-8H2,(H,15,19)(H,16,17,18)
InChIKeyYJHNCOPXHLXFHV-UHFFFAOYSA-N
XLogP1.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 77044373
3-(3,4-dichlorophenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]prop-2-enamide
CID 77044382
1-[2-(4-fluorophenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 127267118
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 64547195
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
(E)-N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 166721195
4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
CID 77044355
(E)-3-(4-chlorophenyl)-N-[3-(4-fluorophenyl)propyl]prop-2-enamide
CID 99998398
(E)-3-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9392326
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
(E)-N-[2-(cyclopropylamino)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 55100390
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 18198552

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide (CID 77044250) is 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is O=C(C=Cc1ccc(F)cc1)NCCc1ncn[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
The InChIKey is YJHNCOPXHLXFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O/c14-11-4-1-10(2-5-11)3-6-13(19)15-8-7-12-16-9-17-18-12/h1-6,9H,7-8H2,(H,15,19)(H,16,17,18).
What are the key properties of 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide?
3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide has a molecular weight of 260.27 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 77044250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).