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

C18H14ClF3N6O — CID 86279481

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ncccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H14ClF3N6O/c1-10-8-28-15(14-23-6-3-7-24-14)25-26-16(28)17(29)27(10)9-11-4-2-5-12(13(11)19)18(20,21)22/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyITPQWLNFTIKNLD-JTQLQIEISA-N
MW422.80 g/mol
LogP3.45
Rot. Bonds3

About (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyrimidin-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-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279481) has the molecular formula C18H14ClF3N6O and a molecular weight of 422.80 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyrimidin-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-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279481
Molecular FormulaC18H14ClF3N6O
Molecular Weight422.80 g/mol
Exact Mass422.09
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2-c2ncccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H14ClF3N6O/c1-10-8-28-15(14-23-6-3-7-24-14)25-26-16(28)17(29)27(10)9-11-4-2-5-12(13(11)19)18(20,21)22/h2-7,10H,8-9H2,1H3/t10-/m0/s1
InChIKeyITPQWLNFTIKNLD-JTQLQIEISA-N
XLogP3.45
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.80
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-chloro-3-(trifluoromethyl)phenyl]-[(1S,8R)-5-(5-fluoropyrimidin-2-yl)-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 90414893
(6S)-7-[2-Chloro-3-(trifluoromethyl)benzyl]-6-ethyl-3-pyrazin-2-yl-6,7-dihydro[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one
CID 86278949
(6S)-7-[(2,3-dichlorophenyl)methyl]-6-methyl-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279350
(S)-7-(2-Chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one
CID 86279412
(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
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1H-pyrazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279482
(6S)-7-[2-Chloro-3-(trifluoromethyl)benzyl]-6-methyl-3-pyridin-3-yl-6,7-dihydro[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one
CID 86279547
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(5-fluoropyridin-2-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279548
N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-2-oxo-1-(2-pyrimidinyl)-4-imidazolidinecarboxamide
CID 25097731
[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyrazin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66598994
[2-chloro-3-(trifluoromethyl)phenyl]-(3-pyridin-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 66599277
[2-chloro-3-(trifluoromethyl)phenyl]-[(4R)-4-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone
CID 86271108

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyrimidin-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-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279481) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyrimidin-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-pyrimidin-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-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2-c2ncccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is ITPQWLNFTIKNLD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClF3N6O/c1-10-8-28-15(14-23-6-3-7-24-14)25-26-16(28)17(29)27(10)9-11-4-2-5-12(13(11)19)18(20,21)22/h2-7,10H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-pyrimidin-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-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 422.80 g/mol, XLogP of 3.45, 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-pyrimidin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).