Geometry & MOs

Info

ID:	301723
PubChem CID:	123093101
Reduced:	SO3N4H26C27 (1)
Stoich.:	AB3C4D26E27 (1)
Weight, g/mol:	424.156912
ΔH_f, kcal/mol:	30.21
Dipole, Da:	8.41
IP(EA), eV:	-8.98(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[(Z)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)CSC2=NN=CN2/N=C\C3=CC=C(C=C3)OCCCC4=CC=CC=C4

DOS

IR

Vibrations