Geometry & MOs

Info

ID:	174587
PubChem CID:	75789141
Reduced:	OSN7C18H29 (1)
Stoich.:	ABC7D18E29 (1)
Weight, g/mol:	391.21543
ΔH_f, kcal/mol:	15.88
Dipole, Da:	12.15
IP(EA), eV:	-8.61(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-butan-2-yl-6-[[5-(1,5-dimethylpyrazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CCCCC1NC(CC(=O)N1)CSC2=NN=C(N2CC)C3=NN(C(=C3)C)C

DOS

IR

Vibrations