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

C16H16ClF3N4O — CID 163317865

IUPAC(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)Cc2nnc(CCC(F)(F)F)n21
InChIInChI=1S/C16H16ClF3N4O/c1-10-15(25)23(8-11-4-2-3-5-12(11)17)9-14-22-21-13(24(10)14)6-7-16(18,19)20/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyXQXAJDLXBSTAFN-JTQLQIEISA-N
MW372.78 g/mol
LogP3.53
Rot. Bonds4

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

(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 163317865) has the molecular formula C16H16ClF3N4O and a molecular weight of 372.78 g/mol. Its IUPAC name is (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID163317865
Molecular FormulaC16H16ClF3N4O
Molecular Weight372.78 g/mol
Exact Mass372.10
IUPAC Name(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESC[C@H]1C(=O)N(Cc2ccccc2Cl)Cc2nnc(CCC(F)(F)F)n21
InChIInChI=1S/C16H16ClF3N4O/c1-10-15(25)23(8-11-4-2-3-5-12(11)17)9-14-22-21-13(24(10)14)6-7-16(18,19)20/h2-5,10H,6-9H2,1H3/t10-/m0/s1
InChIKeyXQXAJDLXBSTAFN-JTQLQIEISA-N
XLogP3.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(piperidin-4-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
CID 171316653
(5S)-3-(2-aminoethyl)-7-benzyl-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164700140
(5S)-7-benzyl-5-methyl-3-(2-phenylethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163314441
(5S)-7-[(2-chlorophenyl)methyl]-3-(1-ethylpyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163311700
(5R)-7-benzyl-3-(2-chlorophenyl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163308715
(5R)-3-(2-chlorophenyl)-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163317046
(5R)-7-benzyl-5-methyl-3-(pyridin-3-ylmethyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164689494
(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
CID 165418539
(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione
CID 165421903
(3S)-1-[(2-chlorophenyl)methyl]-4-(3-hydroxypropyl)-3-methylpiperazine-2,5-dione
CID 165422511
(5S)-7-benzyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163315618
N-tert-butyl-2-[(2S)-4-[(2-chlorophenyl)methyl]-2-methyl-3,6-dioxopiperazin-1-yl]acetamide
CID 165424710

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 163317865) is (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is C[C@H]1C(=O)N(Cc2ccccc2Cl)Cc2nnc(CCC(F)(F)F)n21.
What is the InChIKey of (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is XQXAJDLXBSTAFN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClF3N4O/c1-10-15(25)23(8-11-4-2-3-5-12(11)17)9-14-22-21-13(24(10)14)6-7-16(18,19)20/h2-5,10H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
(5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 372.78 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[(2-chlorophenyl)methyl]-5-methyl-3-(3,3,3-trifluoropropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 163317865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).