[(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

C19H14ClF3N4OS — CID 2374906

IUPAC[(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
SMILESCc1ccc(C(=O)[C@H]2Sc3nnc(C(F)(F)F)n3N[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClF3N4OS/c1-10-2-4-12(5-3-10)15(28)16-14(11-6-8-13(20)9-7-11)26-27-17(19(21,22)23)24-25-18(27)29-16/h2-9,14,16,26H,1H3/t14-,16-/m0/s1
InChIKeySRKWPRWSDGVEGZ-HOCLYGCPSA-N
MW438.86 g/mol
LogP4.90
Rot. Bonds3

About [(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

[(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 (PubChem CID 2374906) has the molecular formula C19H14ClF3N4OS and a molecular weight of 438.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID2374906
Molecular FormulaC19H14ClF3N4OS
Molecular Weight438.86 g/mol
Exact Mass438.05
IUPAC Name[(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
SMILESCc1ccc(C(=O)[C@H]2Sc3nnc(C(F)(F)F)n3N[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H14ClF3N4OS/c1-10-2-4-12(5-3-10)15(28)16-14(11-6-8-13(20)9-7-11)26-27-17(19(21,22)23)24-25-18(27)29-16/h2-9,14,16,26H,1H3/t14-,16-/m0/s1
InChIKeySRKWPRWSDGVEGZ-HOCLYGCPSA-N
XLogP4.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 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,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
methyl 4-[(6S,7R)-3-(4-tert-butylphenyl)-7-(4-methylbenzoyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
CID 2386992
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,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
(5-bromothiophen-2-yl)-[6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 3688374
N,6-bis(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 12007985
(6R,7S)-6-(4-chlorophenyl)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979821
(6S,7R)-N-(5-chloro-2-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979720
[(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
phenyl-[3-(2-phenylpropyl)-6-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 4868478

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(=O)[C@H]2Sc3nnc(C(F)(F)F)n3N[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is SRKWPRWSDGVEGZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H14ClF3N4OS/c1-10-2-4-12(5-3-10)15(28)16-14(11-6-8-13(20)9-7-11)26-27-17(19(21,22)23)24-25-18(27)29-16/h2-9,14,16,26H,1H3/t14-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 438.86 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 2374906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).