Geometry & MOs

Info

ID:	86476
PubChem CID:	49886010
Reduced:	S2O3N4C21H22 (1)
Stoich.:	A2B3C4D21E22 (1)
Weight, g/mol:	442.113333
ΔH_f, kcal/mol:	-39.43
Dipole, Da:	7.82
IP(EA), eV:	-9.07(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[[4-methyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=C(C=C1)C(=O)O)SC2=NN=C(N2C)CSC3=CC=CC=C3

DOS

IR

Vibrations