(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid

C12H9FN4O3 — CID 60934573

IUPAC(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H9FN4O3/c13-9-5-8(16-11(18)3-4-12(19)20)1-2-10(9)17-7-14-6-15-17/h1-7H,(H,16,18)(H,19,20)/b4-3+
InChIKeyPJOYZWMVZUDDKY-ONEGZZNKSA-N
MW276.23 g/mol
LogP0.99
Rot. Bonds4

About (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid

(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid (PubChem CID 60934573) has the molecular formula C12H9FN4O3 and a molecular weight of 276.23 g/mol. Its IUPAC name is (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
PubChem CID60934573
Molecular FormulaC12H9FN4O3
Molecular Weight276.23 g/mol
Exact Mass276.07
IUPAC Name(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C12H9FN4O3/c13-9-5-8(16-11(18)3-4-12(19)20)1-2-10(9)17-7-14-6-15-17/h1-7H,(H,16,18)(H,19,20)/b4-3+
InChIKeyPJOYZWMVZUDDKY-ONEGZZNKSA-N
XLogP0.99
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid
CID 54867041
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-hydroxypentanamide
CID 79199960
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
2-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methylbutanamide
CID 60945442
2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 60934411
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 62726630
3-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butanamide;hydrochloride
CID 119731498
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119731490
1-amino-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119293738

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid (CID 60934573) is (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is PJOYZWMVZUDDKY-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H9FN4O3/c13-9-5-8(16-11(18)3-4-12(19)20)1-2-10(9)17-7-14-6-15-17/h1-7H,(H,16,18)(H,19,20)/b4-3+.
What are the key properties of (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 276.23 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60934573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).