ISDA: 5RJU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: O2D

IUPAC Name: 2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CC1CCCCC1)Nn1cnnc1

InChI: InChI=1S/C10H16N4O/c15-10(13-14-7-11-12-8-14)6-9-4-2-1-3-5-9/h7-9H,1-6H2,(H,13,15)

InChI Key: AOBWCUAFPHIXSM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H16 N4 O

Molecular weight: 208.260

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-cyclohexyl-N-(4H-1,2,4-triazol-4-yl)acetamide
OpenEye OEToolkits	2.0.6	2-cyclohexyl-~{N}-(1,2,4-triazol-4-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(CC1CCCCC1)=O)n2cnnc2
InChI	InChI	1.03	InChI=1S/C10H16N4O/c15-10(13-14-7-11-12-8-14)6-9-4-2-1-3-5-9/h7-9H,1-6H2,(H,13,15)
InChIKey	InChI	1.03	AOBWCUAFPHIXSM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CC1CCCCC1)Nn2cnnc2
SMILES	CACTVS	3.385	O=C(CC1CCCCC1)Nn2cnnc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1nncn1NC(=O)CC2CCCCC2
SMILES	OpenEye OEToolkits	2.0.6	c1nncn1NC(=O)CC2CCCCC2

Chemical Database Mapping

Database	Reference ID
PubChem	1121433
ZINC	ZINC000000859043