Geometry & MOs

Info

ID:	133681
PubChem CID:	51574157
Reduced:	S2N4O4H18C21 (1)
Stoich.:	A2B4C4D18E21 (1)
Weight, g/mol:	394.146347
ΔH_f, kcal/mol:	-18.88
Dipole, Da:	6.92
IP(EA), eV:	-9.14(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-cyclopropyl-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

Drug info:

PubChemData

Smile

CCN(C1=NC2=CC=CC=C2S1)C(=O)CSC3=NN=C(O3)[C@@H]4COC5=CC=CC=C5O4

DOS

IR

Vibrations