Geometry & MOs

Info

ID:	32422
PubChem CID:	7812421
Reduced:	ClNO4C23H24 (1)
Stoich.:	ABC4D23E24 (1)
Weight, g/mol:	369.151098
ΔH_f, kcal/mol:	-141.46
Dipole, Da:	5.62
IP(EA), eV:	-9.72(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC=CC=C2C(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations