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

C10H14N4O2 — CID 77047376

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCn2cnnc2C1
InChIInChI=1S/C10H14N4O2/c1-8(4-10(15)16)5-13-2-3-14-7-11-12-9(14)6-13/h4,7H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyYXQUEVOYOUKUCZ-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.12
Rot. Bonds3

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

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid (PubChem CID 77047376) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid
PubChem CID77047376
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCn2cnnc2C1
InChIInChI=1S/C10H14N4O2/c1-8(4-10(15)16)5-13-2-3-14-7-11-12-9(14)6-13/h4,7H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyYXQUEVOYOUKUCZ-UHFFFAOYSA-N
XLogP0.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.12
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)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid (CID 77047376) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CCn2cnnc2C1.
What is the InChIKey of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid?
The InChIKey is YXQUEVOYOUKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-8(4-10(15)16)5-13-2-3-14-7-11-12-9(14)6-13/h4,7H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-methylbut-2-enoic acid has a molecular weight of 222.25 g/mol, XLogP of 0.12, 3 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)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77047376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).