Geometry & MOs

Info

ID:	86130
PubChem CID:	49882113
Reduced:	S2O3N5H21C28 (1)
Stoich.:	A2B3C5D21E28 (1)
Weight, g/mol:	369.096955
ΔH_f, kcal/mol:	59.99
Dipole, Da:	10.16
IP(EA), eV:	-8.76(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)/C(=C/5\NC6=CC=CC=C6S5)/C#N

DOS

IR

Vibrations