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

C17H14BrN5O3S — CID 18577185

IUPAC3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1ccccc1-c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C17H13N5O3S.BrH/c1-25-15-5-3-2-4-13(15)16-18-19-17-21(16)20-14(10-26-17)11-6-8-12(9-7-11)22(23)24;/h2-9H,10H2,1H3;1H
InChIKeyDTGRMTOEGAOHBT-UHFFFAOYSA-N
MW448.30 g/mol
LogP3.80
Rot. Bonds4

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

3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 18577185) has the molecular formula C17H14BrN5O3S and a molecular weight of 448.30 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID18577185
Molecular FormulaC17H14BrN5O3S
Molecular Weight448.30 g/mol
Exact Mass447.00
IUPAC Name3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1ccccc1-c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2
InChIInChI=1S/C17H13N5O3S.BrH/c1-25-15-5-3-2-4-13(15)16-18-19-17-21(16)20-14(10-26-17)11-6-8-12(9-7-11)22(23)24;/h2-9H,10H2,1H3;1H
InChIKeyDTGRMTOEGAOHBT-UHFFFAOYSA-N
XLogP3.80
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 53.80
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'}

Analyze 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 18577185) is 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.COc1ccccc1-c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2.
What is the InChIKey of 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is DTGRMTOEGAOHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S.BrH/c1-25-15-5-3-2-4-13(15)16-18-19-17-21(16)20-14(10-26-17)11-6-8-12(9-7-11)22(23)24;/h2-9H,10H2,1H3;1H.
What are the key properties of 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide has a molecular weight of 448.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-6-(4-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 18577185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).