[4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

C19H15F3N4O2S — CID 2389164

IUPAC[4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCc1nnc2n1N[C@H](c1ccccc1F)[C@H](C(=O)c1ccc(OC(F)F)cc1)S2
InChIInChI=1S/C19H15F3N4O2S/c1-10-23-24-19-26(10)25-15(13-4-2-3-5-14(13)20)17(29-19)16(27)11-6-8-12(9-7-11)28-18(21)22/h2-9,15,17-18,25H,1H3/t15-,17-/m1/s1
InChIKeyGDFCYRIAGFILFW-NVXWUHKLSA-N
MW420.42 g/mol
LogP3.97
Rot. Bonds5

About [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone

[4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (PubChem CID 2389164) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
PubChem CID2389164
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name[4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
SMILESCc1nnc2n1N[C@H](c1ccccc1F)[C@H](C(=O)c1ccc(OC(F)F)cc1)S2
InChIInChI=1S/C19H15F3N4O2S/c1-10-23-24-19-26(10)25-15(13-4-2-3-5-14(13)20)17(29-19)16(27)11-6-8-12(9-7-11)28-18(21)22/h2-9,15,17-18,25H,1H3/t15-,17-/m1/s1
InChIKeyGDFCYRIAGFILFW-NVXWUHKLSA-N
XLogP3.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone with MolForge

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Related Compounds

[(6S,7S)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-fluorophenyl)methanone
CID 2389121
[(6S,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 2428492
[(6R,7R)-6-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 2428494
3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
CID 4771080
[(6R,7R)-3-methyl-6-(3-nitrophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone
CID 2387040
(4-ethylphenyl)-[(6S,7R)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 25403315
(6S,7S)-N-(4-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979006
(6R,7R)-N-(4-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979002
(6R,7S)-N-(4-fluorophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978994
6-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088111
N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088362
azepan-1-yl-[(6S,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 40980925

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The IUPAC name of [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone (CID 2389164) is [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The canonical SMILES for [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is Cc1nnc2n1N[C@H](c1ccccc1F)[C@H](C(=O)c1ccc(OC(F)F)cc1)S2.
What is the InChIKey of [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
The InChIKey is GDFCYRIAGFILFW-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-10-23-24-19-26(10)25-15(13-4-2-3-5-14(13)20)17(29-19)16(27)11-6-8-12(9-7-11)28-18(21)22/h2-9,15,17-18,25H,1H3/t15-,17-/m1/s1.
What are the key properties of [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone?
[4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone has a molecular weight of 420.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]-[(6R,7R)-6-(2-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone is sourced from PubChem (CID 2389164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).