(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

C19H17FN4O — CID 10019891

IUPAC(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-n2cncn2)c1
InChIInChI=1S/C19H17FN4O/c1-14(16-6-4-7-17(11-16)24-13-21-12-22-24)23-19(25)10-9-15-5-2-3-8-18(15)20/h2-14H,1H3,(H,23,25)/b10-9+/t14-/m0/s1
InChIKeyKPXTWHYAWJDFLL-HBWSCVEGSA-N
MW336.37 g/mol
LogP3.30
Rot. Bonds5

About (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 10019891) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID10019891
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-n2cncn2)c1
InChIInChI=1S/C19H17FN4O/c1-14(16-6-4-7-17(11-16)24-13-21-12-22-24)23-19(25)10-9-15-5-2-3-8-18(15)20/h2-14H,1H3,(H,23,25)/b10-9+/t14-/m0/s1
InChIKeyKPXTWHYAWJDFLL-HBWSCVEGSA-N
XLogP3.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (CID 10019891) is (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(-n2cncn2)c1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is KPXTWHYAWJDFLL-HBWSCVEGSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-14(16-6-4-7-17(11-16)24-13-21-12-22-24)23-19(25)10-9-15-5-2-3-8-18(15)20/h2-14H,1H3,(H,23,25)/b10-9+/t14-/m0/s1.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 336.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 10019891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).