(6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C13H12F3N5O2S — CID 35137283

IUPAC(6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@@H]2Nn3c(nnc3C(F)(F)F)S[C@@H]2C(N)=O)cc1
InChIInChI=1S/C13H12F3N5O2S/c1-23-7-4-2-6(3-5-7)8-9(10(17)22)24-12-19-18-11(13(14,15)16)21(12)20-8/h2-5,8-9,20H,1H3,(H2,17,22)/t8-,9-/m0/s1
InChIKeyUVINPQDAYONPDV-IUCAKERBSA-N
MW359.33 g/mol
LogP1.55
Rot. Bonds3

About (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 35137283) has the molecular formula C13H12F3N5O2S and a molecular weight of 359.33 g/mol. Its IUPAC name is (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID35137283
Molecular FormulaC13H12F3N5O2S
Molecular Weight359.33 g/mol
Exact Mass359.07
IUPAC Name(6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccc([C@@H]2Nn3c(nnc3C(F)(F)F)S[C@@H]2C(N)=O)cc1
InChIInChI=1S/C13H12F3N5O2S/c1-23-7-4-2-6(3-5-7)8-9(10(17)22)24-12-19-18-11(13(14,15)16)21(12)20-8/h2-5,8-9,20H,1H3,(H2,17,22)/t8-,9-/m0/s1
InChIKeyUVINPQDAYONPDV-IUCAKERBSA-N
XLogP1.55
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide with MolForge

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Related Compounds

ethyl 6-phenyl-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylate
CID 5295663
[(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
(6S,7R)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980856
N,6-bis(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186211
[(6S,7S)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-pyrrolidin-1-ylmethanone
CID 92651414
(6R,7R)-N-(4-fluorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979277
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
azepan-1-yl-[(6R,7R)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 92651425
(6R,7S)-3-ethyl-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981462
(6R,7S)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981029
(6S,7R)-N-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979778
(6S,7S)-6-(4-methoxyphenyl)-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005422

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (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) is (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is COc1ccc([C@@H]2Nn3c(nnc3C(F)(F)F)S[C@@H]2C(N)=O)cc1.
What is the InChIKey of (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is UVINPQDAYONPDV-IUCAKERBSA-N. The full InChI is InChI=1S/C13H12F3N5O2S/c1-23-7-4-2-6(3-5-7)8-9(10(17)22)24-12-19-18-11(13(14,15)16)21(12)20-8/h2-5,8-9,20H,1H3,(H2,17,22)/t8-,9-/m0/s1.
What are the key properties of (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 359.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-(4-methoxyphenyl)-3-(trifluoromethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 35137283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).