Geometry & MOs

Info

ID:	139195
PubChem CID:	52489894
Reduced:	NO3C10H12 (2)
Stoich.:	AB3C10D12 (2)
Weight, g/mol:	373.041853
ΔH_f, kcal/mol:	-200.66
Dipole, Da:	5.36
IP(EA), eV:	-9.12(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(2,4-dichlorophenoxy)propan-2-ol

Drug info:

PubChemData

Smile

CC[C@@]1(C(=O)N(C(=O)N1)C[C@@H](COCC2=CC=CO2)O)C3=CC=C(C=C3)OC

DOS

IR

Vibrations