Geometry & MOs

Info

ID:	330129
PubChem CID:	127247116
Reduced:	ON6C16H16 (1)
Stoich.:	AB6C16D16 (1)
Weight, g/mol:	308.138559
ΔH_f, kcal/mol:	76.47
Dipole, Da:	6.54
IP(EA), eV:	-9.48(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

Drug info:

PubChemData

Smile

C1CN(CC1C2=CC=NN2)C(=O)C3=CC(=NN3)C4=CN=CC=C4

DOS

IR

Vibrations