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

C11H16N4O2 — CID 77101124

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C11H16N4O2/c1-2-9(11(16)17)3-4-14-5-6-15-8-12-13-10(15)7-14/h3,8H,2,4-7H2,1H3,(H,16,17)
InChIKeyXZNCUWABOGOZGZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.51
Rot. Bonds4

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

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid (PubChem CID 77101124) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid
PubChem CID77101124
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CCn2cnnc2C1)C(=O)O
InChIInChI=1S/C11H16N4O2/c1-2-9(11(16)17)3-4-14-5-6-15-8-12-13-10(15)7-14/h3,8H,2,4-7H2,1H3,(H,16,17)
InChIKeyXZNCUWABOGOZGZ-UHFFFAOYSA-N
XLogP0.51
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.51
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 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid (CID 77101124) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid is CCC(=CCN1CCn2cnnc2C1)C(=O)O.
What is the InChIKey of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid?
The InChIKey is XZNCUWABOGOZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-2-9(11(16)17)3-4-14-5-6-15-8-12-13-10(15)7-14/h3,8H,2,4-7H2,1H3,(H,16,17).
What are the key properties of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77101124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).