Geometry & MOs

Info

ID:	347256
PubChem CID:	127271797
Reduced:	O2N6C21H30 (1)
Stoich.:	A2B6C21D30 (1)
Weight, g/mol:	391.150053
ΔH_f, kcal/mol:	-36.41
Dipole, Da:	7.65
IP(EA), eV:	-8.68(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2CCCCC2)C(=O)NC3=CN(N=C3)CC(=O)NC4CCCC4

DOS

IR

Vibrations