(E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid

C10H13N3O3 — CID 62938026

IUPAC(E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C10H13N3O3/c14-9(15)5-3-7-13-10(16)12-6-2-1-4-8(12)11-13/h3,5H,1-2,4,6-7H2,(H,14,15)/b5-3+
InChIKeyBSGUSIMZHRISBE-HWKANZROSA-N
MW223.23 g/mol
LogP0.02
Rot. Bonds3

About (E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid

(E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid (PubChem CID 62938026) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is (E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
PubChem CID62938026
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name(E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C10H13N3O3/c14-9(15)5-3-7-13-10(16)12-6-2-1-4-8(12)11-13/h3,5H,1-2,4,6-7H2,(H,14,15)/b5-3+
InChIKeyBSGUSIMZHRISBE-HWKANZROSA-N
XLogP0.02
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.02
H-Bond Donors ≤ 51
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)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid (CID 62938026) is (E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid is O=C(O)/C=C/Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of (E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
The InChIKey is BSGUSIMZHRISBE-HWKANZROSA-N. The full InChI is InChI=1S/C10H13N3O3/c14-9(15)5-3-7-13-10(16)12-6-2-1-4-8(12)11-13/h3,5H,1-2,4,6-7H2,(H,14,15)/b5-3+.
What are the key properties of (E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
(E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid is sourced from PubChem (CID 62938026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).