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

C19H16ClF3N6O — CID 86278949

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H16ClF3N6O/c1-2-12-10-29-16(14-8-24-6-7-25-14)26-27-17(29)18(30)28(12)9-11-4-3-5-13(15(11)20)19(21,22)23/h3-8,12H,2,9-10H2,1H3/t12-/m0/s1
InChIKeyXOUUTQMOXWSZSL-LBPRGKRZSA-N
MW436.83 g/mol
LogP3.84
Rot. Bonds4

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

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86278949) has the molecular formula C19H16ClF3N6O and a molecular weight of 436.83 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86278949
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H16ClF3N6O/c1-2-12-10-29-16(14-8-24-6-7-25-14)26-27-17(29)18(30)28(12)9-11-4-3-5-13(15(11)20)19(21,22)23/h3-8,12H,2,9-10H2,1H3/t12-/m0/s1
InChIKeyXOUUTQMOXWSZSL-LBPRGKRZSA-N
XLogP3.84
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86278949) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CC[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is XOUUTQMOXWSZSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c1-2-12-10-29-16(14-8-24-6-7-25-14)26-27-17(29)18(30)28(12)9-11-4-3-5-13(15(11)20)19(21,22)23/h3-8,12H,2,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 436.83 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-ethyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86278949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).