ISDA: 7GRL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Y1C

IUPAC Name: 4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)butan-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cn[nH]n1

InChI: InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)

InChI Key: QWENRTYMTSOGBR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H7 Br2 N3 O

Molecular weight: 296.947

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)butan-2-one
OpenEye OEToolkits	2.0.7	4-[4,5-bis(bromanyl)-1,2,3-triazol-2-yl]butan-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C)CCn1nc(Br)c(Br)n1
InChI	InChI	1.06	InChI=1S/C6H7Br2N3O/c1-4(12)2-3-11-9-5(7)6(8)10-11/h2-3H2,1H3
InChIKey	InChI	1.06	RMKPYMITZGUNDQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)CCn1nc(Br)c(Br)n1
SMILES	CACTVS	3.385	CC(=O)CCn1nc(Br)c(Br)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)CCn1nc(c(n1)Br)Br
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)CCn1nc(c(n1)Br)Br