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

C19H15ClF3N5O — CID 86279414

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyRHOHIFFGKBYPCB-NSHDSACASA-N
MW421.81 g/mol
LogP4.06
Rot. Bonds3

About (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-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-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279414) has the molecular formula C19H15ClF3N5O and a molecular weight of 421.81 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-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-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279414
Molecular FormulaC19H15ClF3N5O
Molecular Weight421.81 g/mol
Exact Mass421.09
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/s1
InChIKeyRHOHIFFGKBYPCB-NSHDSACASA-N
XLogP4.06
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-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-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279414) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-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-pyridin-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-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2-c2ccccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is RHOHIFFGKBYPCB-NSHDSACASA-N. The full InChI is InChI=1S/C19H15ClF3N5O/c1-11-9-28-16(14-7-2-3-8-24-14)25-26-17(28)18(29)27(11)10-12-5-4-6-13(15(12)20)19(21,22)23/h2-8,11H,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-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-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 421.81 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyridin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).