3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one

C17H10N4O3S — CID 5301645

IUPAC3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
SMILESO=c1cc(-c2ccccc2)sc2nnc(-c3ccccc3[N+](=O)[O-])n12
InChIInChI=1S/C17H10N4O3S/c22-15-10-14(11-6-2-1-3-7-11)25-17-19-18-16(20(15)17)12-8-4-5-9-13(12)21(23)24/h1-10H
InChIKeyFAIOFHDDUKGZPG-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.39
Rot. Bonds3

About 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one

3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one (PubChem CID 5301645) has the molecular formula C17H10N4O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one.

Molecular Properties

Compound Name3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
PubChem CID5301645
Molecular FormulaC17H10N4O3S
Molecular Weight350.36 g/mol
Exact Mass350.05
IUPAC Name3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one
SMILESO=c1cc(-c2ccccc2)sc2nnc(-c3ccccc3[N+](=O)[O-])n12
InChIInChI=1S/C17H10N4O3S/c22-15-10-14(11-6-2-1-3-7-11)25-17-19-18-16(20(15)17)12-8-4-5-9-13(12)21(23)24/h1-10H
InChIKeyFAIOFHDDUKGZPG-UHFFFAOYSA-N
XLogP3.39
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-methyl-5-(2-nitrophenyl)-1,2,4-triazole-4-carboxylic acid
CID 174594366
3-(2-nitrophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 28692931
2-(2-nitrophenyl)-5-phenyl-1,2-thiazol-3-one
CID 15294642
1-(3-methylphenyl)-2-nitrobenzene
CID 12592509
1-methyl-2-(2-nitrophenyl)-4,5-diphenylimidazole
CID 91262383
1,3-dimethyl-5-(2-nitrophenyl)benzene
CID 102025373
4-(2-nitrophenyl)-2-phenylpyridine
CID 102105042
methanol;1-methyl-2-(2-nitrophenyl)-4,5-diphenylimidazole
CID 139060722
1-[2-(2-nitrophenyl)-1,3-thiazol-5-yl]ethanone
CID 62652991
2-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole
CID 150456791
1-nitro-2-phenylbenzene;pyridine
CID 174774599
2-nitro-6-phenylbenzamide
CID 139649407

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one?
The IUPAC name of 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one (CID 5301645) is 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one.
What is the SMILES notation for 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one?
The canonical SMILES for 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one is O=c1cc(-c2ccccc2)sc2nnc(-c3ccccc3[N+](=O)[O-])n12.
What is the InChIKey of 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one?
The InChIKey is FAIOFHDDUKGZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O3S/c22-15-10-14(11-6-2-1-3-7-11)25-17-19-18-16(20(15)17)12-8-4-5-9-13(12)21(23)24/h1-10H.
What are the key properties of 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one?
3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one has a molecular weight of 350.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-7-phenyl-[1,2,4]triazolo[3,4-b][1,3]thiazin-5-one is sourced from PubChem (CID 5301645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).