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

C16H10BrN5O2S — CID 15569407

IUPAC3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1
InChIInChI=1S/C16H10BrN5O2S/c17-12-5-1-11(2-6-12)15-18-19-16-21(15)20-14(9-25-16)10-3-7-13(8-4-10)22(23)24/h1-8H,9H2
InChIKeyBYESWSQDZBTENI-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.97
Rot. Bonds3

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

3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 15569407) has the molecular formula C16H10BrN5O2S and a molecular weight of 416.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID15569407
Molecular FormulaC16H10BrN5O2S
Molecular Weight416.26 g/mol
Exact Mass414.97
IUPAC Name3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1
InChIInChI=1S/C16H10BrN5O2S/c17-12-5-1-11(2-6-12)15-18-19-16-21(15)20-14(9-25-16)10-3-7-13(8-4-10)22(23)24/h1-8H,9H2
InChIKeyBYESWSQDZBTENI-UHFFFAOYSA-N
XLogP3.97
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.97
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-(4-bromophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5253400
3-[(4-Bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-4-methyl-1,2,4-triazole
CID 155513702
4-Benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155540002
4-Benzyl-3-[(4-bromophenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 155538602
4-Benzyl-3-(4-bromophenyl)-5-[(3,5-dinitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 155563484
3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 916370
6-(4-bromophenyl)-3-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1310031
6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine hydrobromide
CID 16682302
2-((5-(4-Bromophenyl)-4-(2-methyl-2-propenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E)-1-(4-nitrophenyl)ethylidene)acetohydrazide
CID 6161995
3-Ethyl-6-(3-nitro-phenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 16682277
4-[(4-Bromophenyl)methyl]-3-[(3,5-dinitrophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 155511508
6-(4-nitrophenyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 736613

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 15569407) is 3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Br)cc3)SC2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BYESWSQDZBTENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN5O2S/c17-12-5-1-11(2-6-12)15-18-19-16-21(15)20-14(9-25-16)10-3-7-13(8-4-10)22(23)24/h1-8H,9H2.
What are the key properties of 3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 416.26 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 15569407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).