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

C19H16ClF3N6O — CID 90444842

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1cnc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)nc1
InChIInChI=1S/C19H16ClF3N6O/c1-10-6-24-15(25-7-10)16-26-27-17-18(30)28(11(2)8-29(16)17)9-12-4-3-5-13(14(12)20)19(21,22)23/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyAUDZCEQJCGXNJJ-NSHDSACASA-N
MW436.83 g/mol
LogP3.76
Rot. Bonds3

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

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 90444842) 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-methyl-3-(5-methylpyrimidin-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-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID90444842
Molecular FormulaC19H16ClF3N6O
Molecular Weight436.83 g/mol
Exact Mass436.10
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1cnc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)nc1
InChIInChI=1S/C19H16ClF3N6O/c1-10-6-24-15(25-7-10)16-26-27-17-18(30)28(11(2)8-29(16)17)9-12-4-3-5-13(14(12)20)19(21,22)23/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyAUDZCEQJCGXNJJ-NSHDSACASA-N
XLogP3.76
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.76
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-methyl-3-(5-methylpyrimidin-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-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 90444842) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(5-methylpyrimidin-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-methyl-3-(5-methylpyrimidin-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-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1cnc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)nc1.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is AUDZCEQJCGXNJJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClF3N6O/c1-10-6-24-15(25-7-10)16-26-27-17-18(30)28(11(2)8-29(16)17)9-12-4-3-5-13(14(12)20)19(21,22)23/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(5-methylpyrimidin-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 3.76, 3 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-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 90444842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).