Geometry & MOs

Info

ID:	344275
PubChem CID:	127267451
Reduced:	O2N6C17H20 (1)
Stoich.:	A2B6C17D20 (1)
Weight, g/mol:	315.115381
ΔH_f, kcal/mol:	-6.96
Dipole, Da:	8.54
IP(EA), eV:	-9.01(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1,2-benzothiazol-3-ylmethyl)-1-tert-butyl-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(N1C2=C(C=NN2C)C(=O)NCC3=NC(=O)C=C(N3)C)C

DOS

IR

Vibrations