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

C10H13F3N4O2 — CID 64574987

IUPAC4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESO=C(O)CCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4O2/c11-10(12,13)9-15-14-7-6-16(4-5-17(7)9)3-1-2-8(18)19/h1-6H2,(H,18,19)
InChIKeyOGEYBYZHBMVKKV-UHFFFAOYSA-N
MW278.23 g/mol
LogP0.98
Rot. Bonds4

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

4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (PubChem CID 64574987) has the molecular formula C10H13F3N4O2 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
PubChem CID64574987
Molecular FormulaC10H13F3N4O2
Molecular Weight278.23 g/mol
Exact Mass278.10
IUPAC Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESO=C(O)CCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4O2/c11-10(12,13)9-15-14-7-6-16(4-5-17(7)9)3-1-2-8(18)19/h1-6H2,(H,18,19)
InChIKeyOGEYBYZHBMVKKV-UHFFFAOYSA-N
XLogP0.98
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (CID 64574987) is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is O=C(O)CCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The InChIKey is OGEYBYZHBMVKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2/c11-10(12,13)9-15-14-7-6-16(4-5-17(7)9)3-1-2-8(18)19/h1-6H2,(H,18,19).
What are the key properties of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid has a molecular weight of 278.23 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is sourced from PubChem (CID 64574987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).