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TBS : Summary

Code

TBS

One-letter code

X

Molecule name

4,5,6,7-TETRABROMOBENZOTRIAZOLE

Systematic names

ProgramVersionName
ACDLabs 10.04 4,5,6,7-tetrabromo-1H-benzotriazole
OpenEye OEToolkits 1.5.0 4,5,6,7-tetrabromo-1H-benzotriazole

Formula

C6 H Br4 N3

Formal charge

0

Molecular weight

434.708 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc2c1c(nnn1)c(Br)c(Br)c2Br
SMILES CACTVS 3.341 Brc1c(Br)c(Br)c2nn[nH]c2c1Br
SMILES OpenEye OEToolkits 1.5.0 c12c(c(c(c(c1Br)Br)Br)Br)nn[nH]2
Canonical SMILES CACTVS 3.341 Brc1c(Br)c(Br)c2nn[nH]c2c1Br
Canonical SMILES OpenEye OEToolkits 1.5.0 c12c(c(c(c(c1Br)Br)Br)Br)nn[nH]2

IUPAC InChI

InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)

IUPAC InChI key

OMZYUVOATZSGJY-UHFFFAOYSA-N
TBS

wwPDB Information

Atom count

14 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-31

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned