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

C10H7N5O2S — CID 915083

IUPAC6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3cnnc3SC2)cc1
InChIInChI=1S/C10H7N5O2S/c16-15(17)8-3-1-7(2-4-8)9-5-18-10-12-11-6-14(10)13-9/h1-4,6H,5H2
InChIKeyJCTWTQOYPUKPPK-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.54
Rot. Bonds2

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

6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 915083) has the molecular formula C10H7N5O2S and a molecular weight of 261.27 g/mol. Its IUPAC name is 6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID915083
Molecular FormulaC10H7N5O2S
Molecular Weight261.27 g/mol
Exact Mass261.03
IUPAC Name6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESO=[N+]([O-])c1ccc(C2=Nn3cnnc3SC2)cc1
InChIInChI=1S/C10H7N5O2S/c16-15(17)8-3-1-7(2-4-8)9-5-18-10-12-11-6-14(10)13-9/h1-4,6H,5H2
InChIKeyJCTWTQOYPUKPPK-UHFFFAOYSA-N
XLogP1.54
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.54
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

4-Methyl-3-((2-nitrobenzyl)thio)-4H-1,2,4-triazole
CID 676728
3-ethyl-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 916370
4-[(1E)-2-(4-nitrophenyl)-1-azavinyl]-3-methylthio-1,2,4-triazole
CID 5343366
1,2,4-Triazole, 4-(4-nitrobenzylidenamino)-
CID 6858565
6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine hydrobromide
CID 16682302
3-[(4-Nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 616816
1-Methyl-5-(4-nitro-benzylsulfanyl)-1H-tetrazole
CID 861458
6-(4-nitrophenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 700707
3-(2-cyclohexylethyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 56668785
(2-Fluoro-4-nitro-benzylidene)-[1,2,4] triazol-4-yl-amine
CID 132280841
3-[(2,4-Dinitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 5273669
N-[(E)-1-(4-nitrophenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9567619

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 915083) is 6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is O=[N+]([O-])c1ccc(C2=Nn3cnnc3SC2)cc1.
What is the InChIKey of 6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JCTWTQOYPUKPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2S/c16-15(17)8-3-1-7(2-4-8)9-5-18-10-12-11-6-14(10)13-9/h1-4,6H,5H2.
What are the key properties of 6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 261.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 915083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).