Geometry & MOs

Info

ID:	349231
PubChem CID:	127274957
Reduced:	SO2N4C19H30 (1)
Stoich.:	AB2C4D19E30 (1)
Weight, g/mol:	396.173231
ΔH_f, kcal/mol:	-78.38
Dipole, Da:	1.98
IP(EA), eV:	-8.96(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

CC(C(=O)N1CCCN(CC1)CC2=CSC=N2)NC(=O)C3CCCCC3

DOS

IR

Vibrations