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

C17H14BrN5O3S — CID 45136672

IUPAC3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1ccc(-c2nnc3n2N=C(c2cccc([N+](=O)[O-])c2)CS3)cc1
InChIInChI=1S/C17H13N5O3S.BrH/c1-25-14-7-5-11(6-8-14)16-18-19-17-21(16)20-15(10-26-17)12-3-2-4-13(9-12)22(23)24;/h2-9H,10H2,1H3;1H
InChIKeyGFPZFVGEOUBNHB-UHFFFAOYSA-N
MW448.30 g/mol
LogP3.80
Rot. Bonds4

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

3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (PubChem CID 45136672) has the molecular formula C17H14BrN5O3S and a molecular weight of 448.30 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
PubChem CID45136672
Molecular FormulaC17H14BrN5O3S
Molecular Weight448.30 g/mol
Exact Mass447.00
IUPAC Name3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
SMILESBr.COc1ccc(-c2nnc3n2N=C(c2cccc([N+](=O)[O-])c2)CS3)cc1
InChIInChI=1S/C17H13N5O3S.BrH/c1-25-14-7-5-11(6-8-14)16-18-19-17-21(16)20-15(10-26-17)12-3-2-4-13(9-12)22(23)24;/h2-9H,10H2,1H3;1H
InChIKeyGFPZFVGEOUBNHB-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'}

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Related Compounds

3,6-bis(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662872
6-(4-methoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 935803
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662996
6-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662468
triazolothiadiazine, 8A
CID 17757114
3-(3-methoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4363048
4-(4-Methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole
CID 1424303
4-(4-Ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
3-(3,5-Dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 155541462
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
6-(3-methoxyphenyl)-3-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4558271
3-benzyl-4-(4-methoxyphenyl)-5-[(4-nitrobenzyl)thio]-4H-1,2,4-triazole
CID 1319239

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The IUPAC name of 3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide (CID 45136672) is 3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The canonical SMILES for 3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is Br.COc1ccc(-c2nnc3n2N=C(c2cccc([N+](=O)[O-])c2)CS3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
The InChIKey is GFPZFVGEOUBNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O3S.BrH/c1-25-14-7-5-11(6-8-14)16-18-19-17-21(16)20-15(10-26-17)12-3-2-4-13(9-12)22(23)24;/h2-9H,10H2,1H3;1H.
What are the key properties of 3-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide?
3-(4-methoxyphenyl)-6-(3-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-(4-methoxyphenyl)-6-(3-nitrophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide is sourced from PubChem (CID 45136672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).