ISDA: 9S2Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JLG

IUPAC Name: 3-(1~{H}-1,2,3-triazol-4-ylmethoxy)propanal

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]nn1

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 H9 N3 O2

Molecular weight: 155.155

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(1~{H}-1,2,3-triazol-4-ylmethoxy)propanal

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H9N3O2/c10-2-1-3-11-5-6-4-7-9-8-6/h2,4H,1,3,5H2,(H,7,8,9)
InChIKey	InChI	1.06	CVXQMMNMBYNTFH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=CCCOCc1c[nH]nn1
SMILES	CACTVS	3.385	O=CCCOCc1c[nH]nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(nn[nH]1)COCCC=O
SMILES	OpenEye OEToolkits	2.0.7	c1c(nn[nH]1)COCCC=O