Geometry & MOs

Info

ID:	32016
PubChem CID:	4252482
Reduced:	NH19C21 (1)
Stoich.:	AB19C21 (1)
Weight, g/mol:	496.250812
ΔH_f, kcal/mol:	74.76
Dipole, Da:	3.09
IP(EA), eV:	-8.7(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[5-[(adamantane-1-carbonylamino)methyl]-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=NC2=CC=CC=C2)C3=CC=C(C=C3)C

DOS

IR

Vibrations