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

C18H18ClF3N4O — CID 86279743

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2C2CCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H18ClF3N4O/c1-10-8-26-15(11-4-2-5-11)23-24-16(26)17(27)25(10)9-12-6-3-7-13(14(12)19)18(20,21)22/h3,6-7,10-11H,2,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeyVZJNZYSWHOMIAD-JTQLQIEISA-N
MW398.82 g/mol
LogP4.26
Rot. Bonds3

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

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279743) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-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]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279743
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESC[C@H]1Cn2c(nnc2C2CCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H18ClF3N4O/c1-10-8-26-15(11-4-2-5-11)23-24-16(26)17(27)25(10)9-12-6-3-7-13(14(12)19)18(20,21)22/h3,6-7,10-11H,2,4-5,8-9H2,1H3/t10-/m0/s1
InChIKeyVZJNZYSWHOMIAD-JTQLQIEISA-N
XLogP4.26
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-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]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279743) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-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]-3-cyclobutyl-6-methyl-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]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2C2CCC2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is VZJNZYSWHOMIAD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-10-8-26-15(11-4-2-5-11)23-24-16(26)17(27)25(10)9-12-6-3-7-13(14(12)19)18(20,21)22/h3,6-7,10-11H,2,4-5,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 398.82 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cyclobutyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).