(6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C18H15F3N6O2 — CID 86279017

IUPAC(6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H15F3N6O2/c1-11-9-27-15(13-8-22-6-7-23-13)24-25-16(27)17(28)26(11)10-12-4-2-3-5-14(12)29-18(19,20)21/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyJHWIYARTNGZKEQ-NSHDSACASA-N
MW404.35 g/mol
LogP2.68
Rot. Bonds4

About (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

(6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279017) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name(6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279017
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Name(6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H15F3N6O2/c1-11-9-27-15(13-8-22-6-7-23-13)24-25-16(27)17(28)26(11)10-12-4-2-3-5-14(12)29-18(19,20)21/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyJHWIYARTNGZKEQ-NSHDSACASA-N
XLogP2.68
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279017) is (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is JHWIYARTNGZKEQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F3N6O2/c1-11-9-27-15(13-8-22-6-7-23-13)24-25-16(27)17(28)26(11)10-12-4-2-3-5-14(12)29-18(19,20)21/h2-8,11H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 404.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-3-pyrazin-2-yl-7-[[2-(trifluoromethoxy)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).