Geometry & MOs

Info

ID:	36355
PubChem CID:	8002193
Reduced:	ClO2N4C23H27 (1)
Stoich.:	AB2C4D23E27 (1)
Weight, g/mol:	394.146347
ΔH_f, kcal/mol:	-13.87
Dipole, Da:	5.06
IP(EA), eV:	-9.07(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)NC[C@@H](C3=CC=CO3)N4CCCC4)Cl

DOS

IR

Vibrations