ISDA: 9R5C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCZ

IUPAC Name: 4,7-bis(bromanyl)-5,6-bis(fluoranyl)-1~{H}-benzotriazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]nnc2c1

InChI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

InChI Key: QRUDEWIWKLJBPS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H Br2 F2 N3

Molecular weight: 312.897

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4,7-bis(bromanyl)-5,6-bis(fluoranyl)-1~{H}-benzotriazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6HBr2F2N3/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6/h(H,11,12,13)
InChIKey	InChI	1.06	YGFJXINXQKRKGO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1c(F)c(Br)c2nn[nH]c2c1Br
SMILES	CACTVS	3.385	Fc1c(F)c(Br)c2nn[nH]c2c1Br
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c12c(c(c(c(c1Br)F)F)Br)nn[nH]2
SMILES	OpenEye OEToolkits	2.0.7	c12c(c(c(c(c1Br)F)F)Br)nn[nH]2

Chemical Database Mapping

Database	Reference ID
PubChem	90367732
SureChEMBL	SCHEMBL15984519