ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate

C14H13F3N4O2S — CID 5295663

IUPACethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
SMILESCCOC(=O)C1Sc2nnc(C(F)(F)F)n2NC1c1ccccc1
InChIInChI=1S/C14H13F3N4O2S/c1-2-23-11(22)10-9(8-6-4-3-5-7-8)20-21-12(14(15,16)17)18-19-13(21)24-10/h3-7,9-10,20H,2H2,1H3
InChIKeyVVQMLZRWAQZMQM-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.62
Rot. Bonds3

About ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate

ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate (PubChem CID 5295663) has the molecular formula C14H13F3N4O2S and a molecular weight of 358.35 g/mol. Its IUPAC name is ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
PubChem CID5295663
Molecular FormulaC14H13F3N4O2S
Molecular Weight358.35 g/mol
Exact Mass358.07
IUPAC Nameethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
SMILESCCOC(=O)C1Sc2nnc(C(F)(F)F)n2NC1c1ccccc1
InChIInChI=1S/C14H13F3N4O2S/c1-2-23-11(22)10-9(8-6-4-3-5-7-8)20-21-12(14(15,16)17)18-19-13(21)24-10/h3-7,9-10,20H,2H2,1H3
InChIKeyVVQMLZRWAQZMQM-UHFFFAOYSA-N
XLogP2.62
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate with MolForge

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Related Compounds

ethyl (6R,7R)-6-phenyl-3-pyridin-4-yl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
CID 46910906
(6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 35137283
[(6S,7S)-6-(4-chlorophenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylphenyl)methanone
CID 2374906
3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
CID 4771080
(6S,7S)-3-methyl-6-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979028
(6S,7S)-3-ethyl-6-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981397
(6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980506
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
(6R,7S)-3-methyl-6-phenyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978966
(6R,7R)-3-methyl-N-[(4-methylphenyl)methyl]-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651321
(6S,7S)-3-ethyl-N-(4-methylphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643902
(6R,7R)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980518

Frequently Asked Questions

What is the IUPAC name of ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate?
The IUPAC name of ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate (CID 5295663) is ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate.
What is the SMILES notation for ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate?
The canonical SMILES for ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate is CCOC(=O)C1Sc2nnc(C(F)(F)F)n2NC1c1ccccc1.
What is the InChIKey of ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate?
The InChIKey is VVQMLZRWAQZMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O2S/c1-2-23-11(22)10-9(8-6-4-3-5-7-8)20-21-12(14(15,16)17)18-19-13(21)24-10/h3-7,9-10,20H,2H2,1H3.
What are the key properties of ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate?
ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate is sourced from PubChem (CID 5295663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).