(E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid

C10H8N4O3 — CID 107410945

IUPAC(E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(-n2cn[nH]c2=O)c1
InChIInChI=1S/C10H8N4O3/c15-9(16)2-1-7-3-4-11-8(5-7)14-6-12-13-10(14)17/h1-6H,(H,13,17)(H,15,16)/b2-1+
InChIKeyXHUMJZXTTZEVJV-OWOJBTEDSA-N
MW232.20 g/mol
LogP0.05
Rot. Bonds3

About (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid (PubChem CID 107410945) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid
PubChem CID107410945
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name(E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccnc(-n2cn[nH]c2=O)c1
InChIInChI=1S/C10H8N4O3/c15-9(16)2-1-7-3-4-11-8(5-7)14-6-12-13-10(14)17/h1-6H,(H,13,17)(H,15,16)/b2-1+
InChIKeyXHUMJZXTTZEVJV-OWOJBTEDSA-N
XLogP0.05
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid (CID 107410945) is (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccnc(-n2cn[nH]c2=O)c1.
What is the InChIKey of (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid?
The InChIKey is XHUMJZXTTZEVJV-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8N4O3/c15-9(16)2-1-7-3-4-11-8(5-7)14-6-12-13-10(14)17/h1-6H,(H,13,17)(H,15,16)/b2-1+.
What are the key properties of (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid has a molecular weight of 232.20 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(5-oxo-1H-1,2,4-triazol-4-yl)-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107410945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).