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

C8H9F3N4O2 — CID 64575748

IUPAC2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid
SMILESO=C(O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)7-13-12-5-3-14(4-6(16)17)1-2-15(5)7/h1-4H2,(H,16,17)
InChIKeyVURFKGMMNKQUBE-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.20
Rot. Bonds2

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

2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid (PubChem CID 64575748) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid
PubChem CID64575748
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid
SMILESO=C(O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)7-13-12-5-3-14(4-6(16)17)1-2-15(5)7/h1-4H2,(H,16,17)
InChIKeyVURFKGMMNKQUBE-UHFFFAOYSA-N
XLogP0.20
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid (CID 64575748) is 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid is O=C(O)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid?
The InChIKey is VURFKGMMNKQUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c9-8(10,11)7-13-12-5-3-14(4-6(16)17)1-2-15(5)7/h1-4H2,(H,16,17).
What are the key properties of 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid?
2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid has a molecular weight of 250.18 g/mol, XLogP of 0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetic acid is sourced from PubChem (CID 64575748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).