Geometry & MOs

Info

ID:	64437
PubChem CID:	29200639
Reduced:	N4O5C26H32 (1)
Stoich.:	A4B5C26D32 (1)
Weight, g/mol:	354.115047
ΔH_f, kcal/mol:	-153.56
Dipole, Da:	4.75
IP(EA), eV:	-8.63(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCNC(=O)[C@@H]3CC(=O)N(C3)C4=CC=CC=C4)OC

DOS

IR

Vibrations