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

C10H14F3N5O — CID 64577133

IUPAC3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5O/c1-6(14)4-8(19)17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6H,2-5,14H2,1H3
InChIKeyGWEVFEMDNWTUSR-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.38
Rot. Bonds2

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

3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (PubChem CID 64577133) has the molecular formula C10H14F3N5O and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
PubChem CID64577133
Molecular FormulaC10H14F3N5O
Molecular Weight277.25 g/mol
Exact Mass277.12
IUPAC Name3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
SMILESCC(N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5O/c1-6(14)4-8(19)17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6H,2-5,14H2,1H3
InChIKeyGWEVFEMDNWTUSR-UHFFFAOYSA-N
XLogP0.38
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The IUPAC name of 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one (CID 64577133) is 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is CC(N)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
The InChIKey is GWEVFEMDNWTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O/c1-6(14)4-8(19)17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6H,2-5,14H2,1H3.
What are the key properties of 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one?
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one has a molecular weight of 277.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one is sourced from PubChem (CID 64577133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).