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

C9H11F3N4O2 — CID 80996019

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CN1CCn2cnnc2C1)C(F)(F)F
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)6(8(17)18)3-15-1-2-16-5-13-14-7(16)4-15/h5-6H,1-4H2,(H,17,18)
InChIKeyKBJAWUJPNXQDTR-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.36
Rot. Bonds3

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

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid (PubChem CID 80996019) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid
PubChem CID80996019
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(CN1CCn2cnnc2C1)C(F)(F)F
InChIInChI=1S/C9H11F3N4O2/c10-9(11,12)6(8(17)18)3-15-1-2-16-5-13-14-7(16)4-15/h5-6H,1-4H2,(H,17,18)
InChIKeyKBJAWUJPNXQDTR-UHFFFAOYSA-N
XLogP0.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid (CID 80996019) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid is O=C(O)C(CN1CCn2cnnc2C1)C(F)(F)F.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid?
The InChIKey is KBJAWUJPNXQDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c10-9(11,12)6(8(17)18)3-15-1-2-16-5-13-14-7(16)4-15/h5-6H,1-4H2,(H,17,18).
What are the key properties of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-3,3,3-trifluoropropanoic acid has a molecular weight of 264.21 g/mol, XLogP of 0.36, 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)-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80996019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).