Geometry & MOs

Info

ID:	200454
PubChem CID:	79390897
Reduced:	O2N3C11H17 (1)
Stoich.:	A2B3C11D17 (1)
Weight, g/mol:	230.083747
ΔH_f, kcal/mol:	-66.92
Dipole, Da:	2.92
IP(EA), eV:	-9.65(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoate

Drug info:

PubChemData

Smile

CC1=NC=CC(=N1)CNC(C)C(C)C(=O)O

DOS

IR

Vibrations