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

C18H12ClF6N5OS — CID 86279620

About (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 86279620) has the molecular formula C18H12ClF6N5OS and a molecular weight of 495.84 g/mol. Its IUPAC name is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 86279620
• Molecular Formula: C18H12ClF6N5OS
• Molecular Weight: 495.84 g/mol
• Exact Mass: 495.04
• IUPAC Name: (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: C[C@H]1Cn2c(nnc2-c2csc(C(F)(F)F)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
• InChI: InChI=1S/C18H12ClF6N5OS/c1-8-5-30-13(11-7-32-16(26-11)18(23,24)25)27-28-14(30)15(31)29(8)6-9-3-2-4-10(12(9)19)17(20,21)22/h2-4,7-8H,5-6H2,1H3/t8-/m0/s1
• InChIKey: ZZZJCAFJAXEOLJ-QMMMGPOBSA-N
• XLogP: 5.14
• TPSA: 63.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.84
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 86279620) is (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is C[C@H]1Cn2c(nnc2-c2csc(C(F)(F)F)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.

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

The InChIKey is ZZZJCAFJAXEOLJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H12ClF6N5OS/c1-8-5-30-13(11-7-32-16(26-11)18(23,24)25)27-28-14(30)15(31)29(8)6-9-3-2-4-10(12(9)19)17(20,21)22/h2-4,7-8H,5-6H2,1H3/t8-/m0/s1.

What are the key properties of (6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-(trifluoromethyl)-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-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 495.84 g/mol, XLogP of 5.14, 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-(trifluoromethyl)-1,3-thiazol-4-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 86279620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).