(E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid

C13H13N5O2 — CID 80634016

IUPAC(E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCn3cnnc3C2)nc1
InChIInChI=1S/C13H13N5O2/c19-13(20)4-2-10-1-3-11(14-7-10)17-5-6-18-9-15-16-12(18)8-17/h1-4,7,9H,5-6,8H2,(H,19,20)/b4-2+
InChIKeyYWRFGMRKBDANII-DUXPYHPUSA-N
MW271.28 g/mol
LogP0.79
Rot. Bonds3

About (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80634016) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80634016
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name(E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCn3cnnc3C2)nc1
InChIInChI=1S/C13H13N5O2/c19-13(20)4-2-10-1-3-11(14-7-10)17-5-6-18-9-15-16-12(18)8-17/h1-4,7,9H,5-6,8H2,(H,19,20)/b4-2+
InChIKeyYWRFGMRKBDANII-DUXPYHPUSA-N
XLogP0.79
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enoic acid
CID 69116911
(E)-3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80632941
(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633917
6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N'-hydroxypyridine-3-carboximidamide
CID 77047412
(E)-3-[6-(4-tert-butylpiperidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80637473
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883
(Z)-3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enamide
CID 170876950
(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 10681065
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-methylbenzoic acid
CID 64575249
(E)-3-[6-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 80632887
(E)-3-[6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 82750549
N-[[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)pyridazin-3-yl]methyl]-2-methylpropan-2-amine
CID 64579643

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid (CID 80634016) is (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCn3cnnc3C2)nc1.
What is the InChIKey of (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is YWRFGMRKBDANII-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H13N5O2/c19-13(20)4-2-10-1-3-11(14-7-10)17-5-6-18-9-15-16-12(18)8-17/h1-4,7,9H,5-6,8H2,(H,19,20)/b4-2+.
What are the key properties of (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 271.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80634016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).