ISDA: 9ID9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I2Z

IUPAC Name: 2-methyl-4-(trifluoromethyl)-1~{H}-imidazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]cn1

InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)

InChI Key: RAXXELZNTBOGNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C5 H5 F3 N2

Molecular weight: 150.102

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-methyl-4-(trifluoromethyl)-1~{H}-imidazole

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C5H5F3N2/c1-3-9-2-4(10-3)5(6,7)8/h2H,1H3,(H,9,10)
InChIKey	InChI	1.06	UTUSYSDVLOWRJA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]cc(n1)C(F)(F)F
SMILES	CACTVS	3.385	Cc1[nH]cc(n1)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1[nH]cc(n1)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1[nH]cc(n1)C(F)(F)F

Chemical Database Mapping