Geometry & MOs

Info

ID:	349228
PubChem CID:	127274954
Reduced:	NOC8H10 (2)
Stoich.:	ABC8D10 (2)
Weight, g/mol:	396.173231
ΔH_f, kcal/mol:	-87.26
Dipole, Da:	5.17
IP(EA), eV:	-8.74(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C2CCCN(C2=C1)C(=O)C3CCC(=O)N3)C

DOS

IR

Vibrations