Geometry & MOs

Info

ID:	126806
PubChem CID:	50979734
Reduced:	O2N5H19C20 (1)
Stoich.:	A2B5C19D20 (1)
Weight, g/mol:	226.125218
ΔH_f, kcal/mol:	19.28
Dipole, Da:	1.14
IP(EA), eV:	-9.35(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]thian-4-amine

Drug info:

PubChemData

Smile

C1C(=O)N(C(=O)N1)CC2=NC(=NN2C3=CC=CC=C3)CCC4=CC=CC=C4

DOS

IR

Vibrations