(7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C23H17N5O3S — CID 126201128

IUPAC(7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc([C@@H]2Sc3nnc(COc4ccccc4)n3N=C2c2ccccc2)cc1
InChIInChI=1S/C23H17N5O3S/c29-28(30)18-13-11-17(12-14-18)22-21(16-7-3-1-4-8-16)26-27-20(24-25-23(27)32-22)15-31-19-9-5-2-6-10-19/h1-14,22H,15H2/t22-/m0/s1
InChIKeyFHAJJTNHVJDZEJ-QFIPXVFZSA-N
MW443.49 g/mol
LogP4.86
Rot. Bonds6

About (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

(7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 126201128) has the molecular formula C23H17N5O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name(7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID126201128
Molecular FormulaC23H17N5O3S
Molecular Weight443.49 g/mol
Exact Mass443.11
IUPAC Name(7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc([C@@H]2Sc3nnc(COc4ccccc4)n3N=C2c2ccccc2)cc1
InChIInChI=1S/C23H17N5O3S/c29-28(30)18-13-11-17(12-14-18)22-21(16-7-3-1-4-8-16)26-27-20(24-25-23(27)32-22)15-31-19-9-5-2-6-10-19/h1-14,22H,15H2/t22-/m0/s1
InChIKeyFHAJJTNHVJDZEJ-QFIPXVFZSA-N
XLogP4.86
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
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

6-(4-fluorophenyl)-3-[(4-nitrophenoxy)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520426
3-[(4-chlorophenoxy)methyl]-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520437
(7E)-3-(difluoromethyl)-7-[[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylidene]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 19575122
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
6-(4-bromophenyl)-3-(phenoxymethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1284791
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052177
3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 71345148
N-(4-nitrophenyl)-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137594
1-(2,6-dimethylphenyl)-5-[(4-nitrophenoxy)methyl]tetrazole
CID 60558969
4-[(4-nitrophenoxy)methyl]-2-phenyl-1,3-oxazole
CID 18171386
(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1143799

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 126201128) is (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1ccc([C@@H]2Sc3nnc(COc4ccccc4)n3N=C2c2ccccc2)cc1.
What is the InChIKey of (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is FHAJJTNHVJDZEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H17N5O3S/c29-28(30)18-13-11-17(12-14-18)22-21(16-7-3-1-4-8-16)26-27-20(24-25-23(27)32-22)15-31-19-9-5-2-6-10-19/h1-14,22H,15H2/t22-/m0/s1.
What are the key properties of (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
(7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 443.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-nitrophenyl)-3-(phenoxymethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 126201128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).