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

C9H12F3N5O2 — CID 64574917

IUPAC2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)8-15-14-6-4-16(1-2-17(6)8)3-5(13)7(18)19/h5H,1-4,13H2,(H,18,19)
InChIKeySEHRPWQBTLUOFI-UHFFFAOYSA-N
MW279.22 g/mol
LogP-0.48
Rot. Bonds3

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

2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (PubChem CID 64574917) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
PubChem CID64574917
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Name2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)8-15-14-6-4-16(1-2-17(6)8)3-5(13)7(18)19/h5H,1-4,13H2,(H,18,19)
InChIKeySEHRPWQBTLUOFI-UHFFFAOYSA-N
XLogP-0.48
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The IUPAC name of 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (CID 64574917) is 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is NC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The InChIKey is SEHRPWQBTLUOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2/c10-9(11,12)8-15-14-6-4-16(1-2-17(6)8)3-5(13)7(18)19/h5H,1-4,13H2,(H,18,19).
What are the key properties of 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid has a molecular weight of 279.22 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is sourced from PubChem (CID 64574917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).