2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

C11H10BrN5OS — CID 107813646

IUPAC2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOCc1nnc2sc(-c3ccc(Br)c(N)c3)nn12
InChIInChI=1S/C11H10BrN5OS/c1-18-5-9-14-15-11-17(9)16-10(19-11)6-2-3-7(12)8(13)4-6/h2-4H,5,13H2,1H3
InChIKeyRAIYMNJQLJOLEO-UHFFFAOYSA-N
MW340.21 g/mol
LogP2.34
Rot. Bonds3

About 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 107813646) has the molecular formula C11H10BrN5OS and a molecular weight of 340.21 g/mol. Its IUPAC name is 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID107813646
Molecular FormulaC11H10BrN5OS
Molecular Weight340.21 g/mol
Exact Mass338.98
IUPAC Name2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCOCc1nnc2sc(-c3ccc(Br)c(N)c3)nn12
InChIInChI=1S/C11H10BrN5OS/c1-18-5-9-14-15-11-17(9)16-10(19-11)6-2-3-7(12)8(13)4-6/h2-4H,5,13H2,1H3
InChIKeyRAIYMNJQLJOLEO-UHFFFAOYSA-N
XLogP2.34
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzene-1,2-diol
CID 136885686
4-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzoic acid
CID 114352655
2-bromo-5-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 107813644
3-(methoxymethyl)-6-(1,2,3,4-tetrahydroquinolin-6-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114355187
4-chloro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048271
4-fluoro-3-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 114355224
4-iodo-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136885942
6-(3,4-dimethoxyphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663147
4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 952391
3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304885
6-(3,4-dichlorophenyl)-3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11840527
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 107813646) is 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is COCc1nnc2sc(-c3ccc(Br)c(N)c3)nn12.
What is the InChIKey of 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is RAIYMNJQLJOLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5OS/c1-18-5-9-14-15-11-17(9)16-10(19-11)6-2-3-7(12)8(13)4-6/h2-4H,5,13H2,1H3.
What are the key properties of 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 340.21 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 107813646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).