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

C16H13F3N6OS — CID 86272103

IUPAC[(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
SMILESC[C@@H]1c2nnc(-c3nc(C(F)F)ns3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13F3N6OS/c1-8-13-21-22-14(15-20-12(11(18)19)23-27-15)25(13)7-6-24(8)16(26)9-2-4-10(17)5-3-9/h2-5,8,11H,6-7H2,1H3/t8-/m1/s1
InChIKeyNJRIZUYLVJHUMO-MRVPVSSYSA-N
MW394.38 g/mol
LogP3.09
Rot. Bonds3

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

[(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (PubChem CID 86272103) has the molecular formula C16H13F3N6OS and a molecular weight of 394.38 g/mol. Its IUPAC name is [(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
PubChem CID86272103
Molecular FormulaC16H13F3N6OS
Molecular Weight394.38 g/mol
Exact Mass394.08
IUPAC Name[(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
SMILESC[C@@H]1c2nnc(-c3nc(C(F)F)ns3)n2CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H13F3N6OS/c1-8-13-21-22-14(15-20-12(11(18)19)23-27-15)25(13)7-6-24(8)16(26)9-2-4-10(17)5-3-9/h2-5,8,11H,6-7H2,1H3/t8-/m1/s1
InChIKeyNJRIZUYLVJHUMO-MRVPVSSYSA-N
XLogP3.09
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone (CID 86272103) is [(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone is C[C@@H]1c2nnc(-c3nc(C(F)F)ns3)n2CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of [(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
The InChIKey is NJRIZUYLVJHUMO-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H13F3N6OS/c1-8-13-21-22-14(15-20-12(11(18)19)23-27-15)25(13)7-6-24(8)16(26)9-2-4-10(17)5-3-9/h2-5,8,11H,6-7H2,1H3/t8-/m1/s1.
What are the key properties of [(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone?
[(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone has a molecular weight of 394.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R)-3-[3-(difluoromethyl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 86272103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).