[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone

C17H15F3N6OS — CID 86275208

IUPAC[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]3C)n1
InChIInChI=1S/C17H15F3N6OS/c1-9-13-22-23-14(15-21-10(2)24-28-15)26(13)8-7-25(9)16(27)11-3-5-12(6-4-11)17(18,19)20/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyMJAOQGKUYGSDSK-SECBINFHSA-N
MW408.41 g/mol
LogP3.34
Rot. Bonds2

About [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone

[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 86275208) has the molecular formula C17H15F3N6OS and a molecular weight of 408.41 g/mol. Its IUPAC name is [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID86275208
Molecular FormulaC17H15F3N6OS
Molecular Weight408.41 g/mol
Exact Mass408.10
IUPAC Name[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]3C)n1
InChIInChI=1S/C17H15F3N6OS/c1-9-13-22-23-14(15-21-10(2)24-28-15)26(13)8-7-25(9)16(27)11-3-5-12(6-4-11)17(18,19)20/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1
InChIKeyMJAOQGKUYGSDSK-SECBINFHSA-N
XLogP3.34
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 86275208) is [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]3C)n1.
What is the InChIKey of [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is MJAOQGKUYGSDSK-SECBINFHSA-N. The full InChI is InChI=1S/C17H15F3N6OS/c1-9-13-22-23-14(15-21-10(2)24-28-15)26(13)8-7-25(9)16(27)11-3-5-12(6-4-11)17(18,19)20/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1.
What are the key properties of [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 408.41 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 86275208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).