Geometry & MOs

Info

ID:	86430
PubChem CID:	49885456
Reduced:	S2N4O7C25H26 (1)
Stoich.:	A2B4C7D25E26 (1)
Weight, g/mol:	452.151826
ΔH_f, kcal/mol:	-186.89
Dipole, Da:	4.42
IP(EA), eV:	-9.12(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-hydroxyphenyl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)NC4=C(C(=C(S4)C(=O)OC)C)C(=O)OC

DOS

IR

Vibrations