Geometry & MOs

Info

ID:	126519
PubChem CID:	50967139
Reduced:	N3O3C20H25 (1)
Stoich.:	A3B3C20D25 (1)
Weight, g/mol:	349.040024
ΔH_f, kcal/mol:	-102.82
Dipole, Da:	7.73
IP(EA), eV:	-8.58(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(3-chlorophenyl)-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3CO)C

DOS

IR

Vibrations