Geometry & MOs

Info

ID:	65425
PubChem CID:	29214932
Reduced:	O4N5C25H31 (1)
Stoich.:	A4B5C25D31 (1)
Weight, g/mol:	375.126615
ΔH_f, kcal/mol:	-103.82
Dipole, Da:	5.03
IP(EA), eV:	-8.67(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-N-[(Z)-naphthalen-1-ylmethylideneamino]-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazole-3,4-diamine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2CCC3=C(C(=CC(=O)N3CC2)OC)C(=O)NCCCN4C=CN=C4

DOS

IR

Vibrations