(E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide

C12H11FN4O — CID 167841210

IUPAC(E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide
SMILESO=C(/C=C/CF)Nc1nncn1-c1ccccc1
InChIInChI=1S/C12H11FN4O/c13-8-4-7-11(18)15-12-16-14-9-17(12)10-5-2-1-3-6-10/h1-7,9H,8H2,(H,15,16,18)/b7-4+
InChIKeyIXEOPCRSCRCTAK-QPJJXVBHSA-N
MW246.25 g/mol
LogP1.73
Rot. Bonds4

About (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide

(E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide (PubChem CID 167841210) has the molecular formula C12H11FN4O and a molecular weight of 246.25 g/mol. Its IUPAC name is (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide
PubChem CID167841210
Molecular FormulaC12H11FN4O
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Name(E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide
SMILESO=C(/C=C/CF)Nc1nncn1-c1ccccc1
InChIInChI=1S/C12H11FN4O/c13-8-4-7-11(18)15-12-16-14-9-17(12)10-5-2-1-3-6-10/h1-7,9H,8H2,(H,15,16,18)/b7-4+
InChIKeyIXEOPCRSCRCTAK-QPJJXVBHSA-N
XLogP1.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.73
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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Related Compounds

2-fluoro-3-methyl-N-(4-phenyl-1,2,4-triazol-3-yl)benzamide
CID 86782432
(2Z)-2-(2,3-dihydrochromen-4-ylidene)-N-(4-phenyl-1,2,4-triazol-3-yl)acetamide
CID 119046904
N-(4-phenyl-1,2,4-triazol-3-yl)-4-(pyridin-4-ylmethoxy)benzamide
CID 167928589
2-(5-phenyltetrazol-2-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 75440170
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934
3-(2-oxopyrrolidin-1-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)benzamide
CID 75398220
N-(4-phenyl-1,2,4-triazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 75445136
4-cyano-N-(4-phenyl-1,2,4-triazol-3-yl)-1H-pyrrole-2-carboxamide
CID 75445109
(1R)-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97336647
2-cycloheptyloxy-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 127724371
(3S)-1-methyl-N-(4-phenyl-1,2,4-triazol-3-yl)-3,4-dihydro-2H-quinoline-3-carboxamide
CID 124739466
1-(4-phenyl-1,2,4-triazol-3-yl)ethanone
CID 83383500

Frequently Asked Questions

What is the IUPAC name of (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide?
The IUPAC name of (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide (CID 167841210) is (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide.
What is the SMILES notation for (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide?
The canonical SMILES for (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide is O=C(/C=C/CF)Nc1nncn1-c1ccccc1.
What is the InChIKey of (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide?
The InChIKey is IXEOPCRSCRCTAK-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H11FN4O/c13-8-4-7-11(18)15-12-16-14-9-17(12)10-5-2-1-3-6-10/h1-7,9H,8H2,(H,15,16,18)/b7-4+.
What are the key properties of (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide?
(E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide has a molecular weight of 246.25 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-fluoro-N-(4-phenyl-1,2,4-triazol-3-yl)but-2-enamide is sourced from PubChem (CID 167841210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).