Geometry & MOs

Info

ID:	427457
PubChem CID:	135159056
Reduced:	O2C13H24 (1)
Stoich.:	A2B13C24 (1)
Weight, g/mol:	388.176007
ΔH_f, kcal/mol:	-135.9
Dipole, Da:	3.5
IP(EA), eV:	-10.2(2.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5Z)-5-[6-(aminomethyl)-1,3,3a,4-tetrahydrobenzimidazol-2-ylidene]-1-methyl-3-[4-(triazol-1-yl)phenyl]pyrazol-4-one

Drug info:

PubChemData

Smile

CCC1CCC(C2C1CC(C2)CO)CO

DOS

IR

Vibrations