Geometry & MOs

Info

ID:	307590
PubChem CID:	125307627
Reduced:	N2O4H20C21 (1)
Stoich.:	A2B4C20D21 (1)
Weight, g/mol:	350.09498
ΔH_f, kcal/mol:	-93.58
Dipole, Da:	1.9
IP(EA), eV:	-8.84(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[[3-(5-methyl-4H-pyrazol-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methylidene]naphthalen-2-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)[C@@H](C=N2)CCNC(=O)[C@@H]3CC4=CC=CC=C4C(=O)O3

DOS

IR

Vibrations