[(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

C18H14ClFN4OS — CID 2389121

IUPAC[(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
SMILESCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(F)cc1)S2
InChIInChI=1S/C18H14ClFN4OS/c1-10-21-22-18-24(10)23-15(11-2-6-13(19)7-3-11)17(26-18)16(25)12-4-8-14(20)9-5-12/h2-9,15,17,23H,1H3/t15-,17-/m0/s1
InChIKeyWCEXSUOTMRJLQO-RDJZCZTQSA-N
MW388.86 g/mol
LogP4.02
Rot. Bonds3

About [(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

[(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 (PubChem CID 2389121) has the molecular formula C18H14ClFN4OS and a molecular weight of 388.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID2389121
Molecular FormulaC18H14ClFN4OS
Molecular Weight388.86 g/mol
Exact Mass388.06
IUPAC Name[(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
SMILESCc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(F)cc1)S2
InChIInChI=1S/C18H14ClFN4OS/c1-10-21-22-18-24(10)23-15(11-2-6-13(19)7-3-11)17(26-18)16(25)12-4-8-14(20)9-5-12/h2-9,15,17,23H,1H3/t15-,17-/m0/s1
InChIKeyWCEXSUOTMRJLQO-RDJZCZTQSA-N
XLogP4.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

(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,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
(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
[(6S,7R)-6-(4-chlorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-methylpiperidin-1-yl)methanone
CID 2428466
6-(4-chlorophenyl)-N-cyclohexyl-N,3-dimethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 3000056
(6R,7S)-N-(4-bromo-2-chlorophenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979926
(6S,7S)-6-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980697
(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
N-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186204
(6R,7S)-N-(4-fluorophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978994
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)c1ccc(F)cc1)S2.
What is the InChIKey of [(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?
The InChIKey is WCEXSUOTMRJLQO-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H14ClFN4OS/c1-10-21-22-18-24(10)23-15(11-2-6-13(19)7-3-11)17(26-18)16(25)12-4-8-14(20)9-5-12/h2-9,15,17,23H,1H3/t15-,17-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.86 g/mol, XLogP of 4.02, 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-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 2389121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).