Geometry & MOs

Info

ID:	361334
PubChem CID:	127302529
Reduced:	SN6C21H26 (1)
Stoich.:	AB6C21D26 (1)
Weight, g/mol:	301.128723
ΔH_f, kcal/mol:	92.2
Dipole, Da:	4.17
IP(EA), eV:	-8.56(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-cyclopropyl-1,2,4-triazol-3-yl)methylamino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

CCN1CCCN(CC1)C2=C3C4=C(CCCC4)SC3=NC(=N2)C5=NC=CN=C5

DOS

IR

Vibrations