Geometry & MOs

Info

ID:	84856
PubChem CID:	49870342
Reduced:	SO3N5C21H25 (1)
Stoich.:	AB3C5D21E25 (1)
Weight, g/mol:	455.170588
ΔH_f, kcal/mol:	-48.67
Dipole, Da:	9.06
IP(EA), eV:	-9.54(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[3-[2-[[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyridin-4-yl]pyridin-2-yl]carbamate

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)C2=CC=CNC2=O)S(=O)(=O)N[C@H]3CCC[C@H](C3)N4C=NN=C4

DOS

IR

Vibrations