Geometry & MOs

Info

ID:	130957
PubChem CID:	51135301
Reduced:	NOC10H13 (2)
Stoich.:	ABC10D13 (2)
Weight, g/mol:	425.149716
ΔH_f, kcal/mol:	-45.19
Dipole, Da:	4.34
IP(EA), eV:	-8.67(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-butyl-3-(4-methoxyphenyl)-5-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CCC(C)N(C)CCNC(=O)C1=CC=C(C=C1)OC2=CC=CC=C2

DOS

IR

Vibrations