Geometry & MOs

Info

ID:	139291
PubChem CID:	52504732
Reduced:	O3N4C24H27 (1)
Stoich.:	A3B4C24D27 (1)
Weight, g/mol:	364.135782
ΔH_f, kcal/mol:	-27.86
Dipole, Da:	4.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.050079
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[NH+](CCC1C(=O)NCC2=CC=C(C=C2)C(=O)N)CC3=COC(=N3)C4=CC=CC=C4

DOS

IR

Vibrations