Geometry & MOs

Info

ID:	37904
PubChem CID:	8025437
Reduced:	ClN2O2C23H27 (1)
Stoich.:	AB2C2D23E27 (1)
Weight, g/mol:	344.086245
ΔH_f, kcal/mol:	-33.37
Dipole, Da:	1.87
IP(EA), eV:	-8.4(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine

Drug info:

PubChemData

Smile

CC(=NC[C@H](C1=CC=C(C=C1)OC)N2CCCC2)CC(=O)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations