Geometry & MOs

Info

ID:	195995
PubChem CID:	78762659
Reduced:	ClSO2N7H12C17 (1)
Stoich.:	ABC2D7E12F17 (1)
Weight, g/mol:	335.130363
ΔH_f, kcal/mol:	89.86
Dipole, Da:	2.53
IP(EA), eV:	-9.67(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

butyl 2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)NC(=O)CSC2=NN=C(O2)C3=CC=NC=C3)N4C=NC=N4

DOS

IR

Vibrations