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

C19H17ClF3N5OS — CID 86279621

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1nc(C)c(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)s1
InChIInChI=1S/C19H17ClF3N5OS/c1-9-7-28-16(15-10(2)24-11(3)30-15)25-26-17(28)18(29)27(9)8-12-5-4-6-13(14(12)20)19(21,22)23/h4-6,9H,7-8H2,1-3H3/t9-/m0/s1
InChIKeyKJYCSDWAIHUDNJ-VIFPVBQESA-N
MW455.89 g/mol
LogP4.74
Rot. Bonds3

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

(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279621) has the molecular formula C19H17ClF3N5OS and a molecular weight of 455.89 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279621
Molecular FormulaC19H17ClF3N5OS
Molecular Weight455.89 g/mol
Exact Mass455.08
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1nc(C)c(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)s1
InChIInChI=1S/C19H17ClF3N5OS/c1-9-7-28-16(15-10(2)24-11(3)30-15)25-26-17(28)18(29)27(9)8-12-5-4-6-13(14(12)20)19(21,22)23/h4-6,9H,7-8H2,1-3H3/t9-/m0/s1
InChIKeyKJYCSDWAIHUDNJ-VIFPVBQESA-N
XLogP4.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.74
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]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279621) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-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-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1nc(C)c(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)s1.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is KJYCSDWAIHUDNJ-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17ClF3N5OS/c1-9-7-28-16(15-10(2)24-11(3)30-15)25-26-17(28)18(29)27(9)8-12-5-4-6-13(14(12)20)19(21,22)23/h4-6,9H,7-8H2,1-3H3/t9-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 455.89 g/mol, XLogP of 4.74, 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]-3-(2,4-dimethyl-1,3-thiazol-5-yl)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).