[(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

C19H17N5O3S — CID 2387040

IUPAC[(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
SMILESCc1ccc(C(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17N5O3S/c1-11-6-8-13(9-7-11)17(25)18-16(14-4-3-5-15(10-14)24(26)27)22-23-12(2)20-21-19(23)28-18/h3-10,16,18,22H,1-2H3/t16-,18-/m1/s1
InChIKeyBQYJONJSXAWBKD-SJLPKXTDSA-N
MW395.44 g/mol
LogP3.45
Rot. Bonds4

About [(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

[(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 (PubChem CID 2387040) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID2387040
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name[(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
SMILESCc1ccc(C(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17N5O3S/c1-11-6-8-13(9-7-11)17(25)18-16(14-4-3-5-15(10-14)24(26)27)22-23-12(2)20-21-19(23)28-18/h3-10,16,18,22H,1-2H3/t16-,18-/m1/s1
InChIKeyBQYJONJSXAWBKD-SJLPKXTDSA-N
XLogP3.45
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
CID 4771080
(6R,7R)-3-methyl-N-[(4-methylphenyl)methyl]-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651321
(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
[(6S,7R)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-piperidin-1-ylmethanone
CID 92651496
(6R,7R)-N-(3-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 40979761
[(6S,7R)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone
CID 40980945
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
(6S,7S)-N-(2-chlorophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979705
[(6R,7R)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-piperidin-1-ylmethanone
CID 92651313
(6S,7R)-N-(2-ethylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979708
(6S,7S)-N-(4-bromophenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979681

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(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?
The InChIKey is BQYJONJSXAWBKD-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-11-6-8-13(9-7-11)17(25)18-16(14-4-3-5-15(10-14)24(26)27)22-23-12(2)20-21-19(23)28-18/h3-10,16,18,22H,1-2H3/t16-,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 395.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 2387040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).