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

C9H12N4O2 — CID 64577078

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid
SMILESC=C(CN1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C9H12N4O2/c1-7(9(14)15)4-12-2-3-13-6-10-11-8(13)5-12/h6H,1-5H2,(H,14,15)
InChIKeyLKFRTHUYWNSPGF-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.27
Rot. Bonds3

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

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid (PubChem CID 64577078) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid
PubChem CID64577078
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid
SMILESC=C(CN1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C9H12N4O2/c1-7(9(14)15)4-12-2-3-13-6-10-11-8(13)5-12/h6H,1-5H2,(H,14,15)
InChIKeyLKFRTHUYWNSPGF-UHFFFAOYSA-N
XLogP-0.27
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]prop-2-enoic acid
CID 64575755
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 80996019
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propanoic acid
CID 64575922
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylpropanoic acid
CID 64576112
(E)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-enoic acid
CID 64577074
ethyl 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoate
CID 64577077
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,2-dimethylpropanoic acid
CID 64578862
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77047357
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid
CID 77047376
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-methylbut-2-enoic acid
CID 77074051
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid
CID 77101124
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)prop-2-enoic acid
CID 79896795

Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid (CID 64577078) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid is C=C(CN1CCn2cnnc2C1)C(=O)O.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid?
The InChIKey is LKFRTHUYWNSPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-7(9(14)15)4-12-2-3-13-6-10-11-8(13)5-12/h6H,1-5H2,(H,14,15).
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid has a molecular weight of 208.22 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 64577078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).