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

C18H15ClF3N5OS — CID 86279618

IUPAC(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1nc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)cs1
InChIInChI=1S/C18H15ClF3N5OS/c1-9-6-27-15(13-8-29-10(2)23-13)24-25-16(27)17(28)26(9)7-11-4-3-5-12(14(11)19)18(20,21)22/h3-5,8-9H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyLYPXELVPVRSISV-VIFPVBQESA-N
MW441.87 g/mol
LogP4.43
Rot. Bonds3

About (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279618) has the molecular formula C18H15ClF3N5OS and a molecular weight of 441.87 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID86279618
Molecular FormulaC18H15ClF3N5OS
Molecular Weight441.87 g/mol
Exact Mass441.06
IUPAC Name(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1nc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)cs1
InChIInChI=1S/C18H15ClF3N5OS/c1-9-6-27-15(13-8-29-10(2)23-13)24-25-16(27)17(28)26(9)7-11-4-3-5-12(14(11)19)18(20,21)22/h3-5,8-9H,6-7H2,1-2H3/t9-/m0/s1
InChIKeyLYPXELVPVRSISV-VIFPVBQESA-N
XLogP4.43
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.43
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]-6-methyl-3-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279618) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1nc(-c2nnc3n2C[C@H](C)N(Cc2cccc(C(F)(F)F)c2Cl)C3=O)cs1.
What is the InChIKey of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is LYPXELVPVRSISV-VIFPVBQESA-N. The full InChI is InChI=1S/C18H15ClF3N5OS/c1-9-6-27-15(13-8-29-10(2)23-13)24-25-16(27)17(28)26(9)7-11-4-3-5-12(14(11)19)18(20,21)22/h3-5,8-9H,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(2-methyl-1,3-thiazol-4-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-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 441.87 g/mol, XLogP of 4.43, 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-(2-methyl-1,3-thiazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).