[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone

C17H19F3N4O — CID 164691336

IUPAC[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nnc2n1[C@@H](C)CN(C(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H19F3N4O/c1-10(2)15-22-21-14-9-23(8-11(3)24(14)15)16(25)12-5-4-6-13(7-12)17(18,19)20/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyCWTOOOBOGDTFFB-NSHDSACASA-N
MW352.36 g/mol
LogP3.64
Rot. Bonds2

About [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone

[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 164691336) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID164691336
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nnc2n1[C@@H](C)CN(C(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C17H19F3N4O/c1-10(2)15-22-21-14-9-23(8-11(3)24(14)15)16(25)12-5-4-6-13(7-12)17(18,19)20/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyCWTOOOBOGDTFFB-NSHDSACASA-N
XLogP3.64
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 164691336) is [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone is CC(C)c1nnc2n1[C@@H](C)CN(C(=O)c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is CWTOOOBOGDTFFB-NSHDSACASA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-10(2)15-22-21-14-9-23(8-11(3)24(14)15)16(25)12-5-4-6-13(7-12)17(18,19)20/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 352.36 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 164691336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).