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

C12H12BrN5O2S — CID 16682277

IUPAC3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCc1nnc2n1N=C(c1cccc([N+](=O)[O-])c1)CS2
InChIInChI=1S/C12H11N5O2S.BrH/c1-2-11-13-14-12-16(11)15-10(7-20-12)8-4-3-5-9(6-8)17(18)19;/h3-6H,2,7H2,1H3;1H
InChIKeyLFZSGIVWOLTRKV-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.68
Rot. Bonds3

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

3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 16682277) has the molecular formula C12H12BrN5O2S and a molecular weight of 370.23 g/mol. Its IUPAC name is 3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID16682277
Molecular FormulaC12H12BrN5O2S
Molecular Weight370.23 g/mol
Exact Mass368.99
IUPAC Name3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.CCc1nnc2n1N=C(c1cccc([N+](=O)[O-])c1)CS2
InChIInChI=1S/C12H11N5O2S.BrH/c1-2-11-13-14-12-16(11)15-10(7-20-12)8-4-3-5-9(6-8)17(18)19;/h3-6H,2,7H2,1H3;1H
InChIKeyLFZSGIVWOLTRKV-UHFFFAOYSA-N
XLogP2.68
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 16682277) is 3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.CCc1nnc2n1N=C(c1cccc([N+](=O)[O-])c1)CS2.
What is the InChIKey of 3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is LFZSGIVWOLTRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S.BrH/c1-2-11-13-14-12-16(11)15-10(7-20-12)8-4-3-5-9(6-8)17(18)19;/h3-6H,2,7H2,1H3;1H.
What are the key properties of 3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 370.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 16682277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).