(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid

C12H10N4O3 — CID 54867041

IUPAC(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H10N4O3/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)16-8-13-7-14-16/h1-8H,(H,15,17)(H,18,19)/b6-5+
InChIKeyOJGYOBGYVPJEJZ-AATRIKPKSA-N
MW258.24 g/mol
LogP0.85
Rot. Bonds4

About (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid

(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid (PubChem CID 54867041) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid
PubChem CID54867041
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H10N4O3/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)16-8-13-7-14-16/h1-8H,(H,15,17)(H,18,19)/b6-5+
InChIKeyOJGYOBGYVPJEJZ-AATRIKPKSA-N
XLogP0.85
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.85
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

[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60934573
5-oxo-5-[4-(1,2,4-triazol-1-yl)anilino]pentanoic acid
CID 60934318
4-oxo-4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]but-2-enoic acid
CID 61167729
2-bromo-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 63680079
2-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]sulfanylacetic acid
CID 104569135
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enamide
CID 37121177
2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 47303590
[4-(1,2,4-triazol-1-yl)anilino]-[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 67777082
(2S)-2-amino-N-[4-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79024180
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid (CID 54867041) is (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid?
The InChIKey is OJGYOBGYVPJEJZ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10N4O3/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)16-8-13-7-14-16/h1-8H,(H,15,17)(H,18,19)/b6-5+.
What are the key properties of (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid?
(E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid has a molecular weight of 258.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-(1,2,4-triazol-1-yl)anilino]but-2-enoic acid is sourced from PubChem (CID 54867041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).