(E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid

C9H6BrN3O2 — CID 116990034

IUPAC(E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2cc(Br)ccn2n1
InChIInChI=1S/C9H6BrN3O2/c10-6-3-4-13-8(5-6)11-7(12-13)1-2-9(14)15/h1-5H,(H,14,15)/b2-1+
InChIKeyKXVGQUBJOQFCHA-OWOJBTEDSA-N
MW268.07 g/mol
LogP1.59
Rot. Bonds2

About (E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid

(E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid (PubChem CID 116990034) has the molecular formula C9H6BrN3O2 and a molecular weight of 268.07 g/mol. Its IUPAC name is (E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid
PubChem CID116990034
Molecular FormulaC9H6BrN3O2
Molecular Weight268.07 g/mol
Exact Mass266.96
IUPAC Name(E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2cc(Br)ccn2n1
InChIInChI=1S/C9H6BrN3O2/c10-6-3-4-13-8(5-6)11-7(12-13)1-2-9(14)15/h1-5H,(H,14,15)/b2-1+
InChIKeyKXVGQUBJOQFCHA-OWOJBTEDSA-N
XLogP1.59
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 51.59
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-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid (CID 116990034) is (E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1nc2cc(Br)ccn2n1.
What is the InChIKey of (E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid?
The InChIKey is KXVGQUBJOQFCHA-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6BrN3O2/c10-6-3-4-13-8(5-6)11-7(12-13)1-2-9(14)15/h1-5H,(H,14,15)/b2-1+.
What are the key properties of (E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid?
(E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid has a molecular weight of 268.07 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 116990034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).