3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C20H18F3N5OS — CID 17088060

IUPAC3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1ccc(C2Nn3c(C)nnc3SC2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F3N5OS/c1-11-6-8-13(9-7-11)16-17(30-19-26-25-12(2)28(19)27-16)18(29)24-15-5-3-4-14(10-15)20(21,22)23/h3-10,16-17,27H,1-2H3,(H,24,29)
InChIKeyWUKCNUBVAXTMPB-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.31
Rot. Bonds3

About 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 17088060) has the molecular formula C20H18F3N5OS and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID17088060
Molecular FormulaC20H18F3N5OS
Molecular Weight433.46 g/mol
Exact Mass433.12
IUPAC Name3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1ccc(C2Nn3c(C)nnc3SC2C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H18F3N5OS/c1-11-6-8-13(9-7-11)16-17(30-19-26-25-12(2)28(19)27-16)18(29)24-15-5-3-4-14(10-15)20(21,22)23/h3-10,16-17,27H,1-2H3,(H,24,29)
InChIKeyWUKCNUBVAXTMPB-UHFFFAOYSA-N
XLogP4.31
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(6S,7S)-3-ethyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981434
(6S,7R)-3-ethyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981432
(6S,7S)-N-(3-chlorophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979677
3-ethyl-6-(4-ethylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096358
(6R,7R)-6-(4-chlorophenyl)-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979834
(6S,7R)-6-(4-ethylphenyl)-3-propyl-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005371
6-(4-fluorophenyl)-N-(3-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088108
(6S,7R)-6-(4-methoxyphenyl)-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979249
(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
(6S,7S)-N-(4-bromo-3-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979661
(6S,7R)-N-(3-chloro-4-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979691

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 17088060) is 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is Cc1ccc(C2Nn3c(C)nnc3SC2C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is WUKCNUBVAXTMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS/c1-11-6-8-13(9-7-11)16-17(30-19-26-25-12(2)28(19)27-16)18(29)24-15-5-3-4-14(10-15)20(21,22)23/h3-10,16-17,27H,1-2H3,(H,24,29).
What are the key properties of 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 17088060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).