Geometry & MOs

Info

ID:	185743
PubChem CID:	77342718
Reduced:	O2N3C22H33 (1)
Stoich.:	A2B3C22D33 (1)
Weight, g/mol:	211.14331
ΔH_f, kcal/mol:	-96.49
Dipole, Da:	3.6
IP(EA), eV:	-8.16(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-5-methylhexan-3-one

Drug info:

PubChemData

Smile

CC(C)(CCC1=CC2=C(C=C1)NC=C2CC3CCCN3CCC(=O)NC)O

DOS

IR

Vibrations