(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

C19H16F3N5OS — CID 40978966

IUPAC(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
SMILESCc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2
InChIInChI=1S/C19H16F3N5OS/c1-11-24-25-18-27(11)26-15(12-6-3-2-4-7-12)16(29-18)17(28)23-14-9-5-8-13(10-14)19(20,21)22/h2-10,15-16,26H,1H3,(H,23,28)/t15-,16+/m1/s1
InChIKeyATDJVMXTQWYMKZ-CVEARBPZSA-N
MW419.43 g/mol
LogP4.00
Rot. Bonds3

About (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

(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 (PubChem CID 40978966) has the molecular formula C19H16F3N5OS and a molecular weight of 419.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40978966
Molecular FormulaC19H16F3N5OS
Molecular Weight419.43 g/mol
Exact Mass419.10
IUPAC Name(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
SMILESCc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2
InChIInChI=1S/C19H16F3N5OS/c1-11-24-25-18-27(11)26-15(12-6-3-2-4-7-12)16(29-18)17(28)23-14-9-5-8-13(10-14)19(20,21)22/h2-10,15-16,26H,1H3,(H,23,28)/t15-,16+/m1/s1
InChIKeyATDJVMXTQWYMKZ-CVEARBPZSA-N
XLogP4.00
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
(6S,7S)-N-(3,4-dimethylphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980169
(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)-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
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
(6S,7R)-N-(4-bromo-3-methylphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980180
(6S,7R)-N-(4-bromophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980198
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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2.
What is the InChIKey of (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?
The InChIKey is ATDJVMXTQWYMKZ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H16F3N5OS/c1-11-24-25-18-27(11)26-15(12-6-3-2-4-7-12)16(29-18)17(28)23-14-9-5-8-13(10-14)19(20,21)22/h2-10,15-16,26H,1H3,(H,23,28)/t15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.43 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40978966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).