Geometry & MOs

Info

ID:	312975
PubChem CID:	126610590
Reduced:	SO3N5H25C27 (1)
Stoich.:	AB3C5D25E27 (1)
Weight, g/mol:	405.114713
ΔH_f, kcal/mol:	-17.81
Dipole, Da:	7.18
IP(EA), eV:	-8.84(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-4-(6-methoxynaphthalen-2-yl)-6-[5-(2-oxopropylsulfanyl)-1,2-dihydro-1,2,4-triazol-3-ylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CC(=O)CSC1=NNC(=N1)C2=CC(=CC(=C2)C3=CC4=CC=CC=C4C=C3)NC(=O)C5CC(=O)N(C5)C

DOS

IR

Vibrations