Geometry & MOs

Info

ID:	28720
PubChem CID:	829149
Reduced:	NOC10H10 (2)
Stoich.:	ABC10D10 (2)
Weight, g/mol:	325.088498
ΔH_f, kcal/mol:	-38.55
Dipole, Da:	2.45
IP(EA), eV:	-9.46(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

C1CN2[C@@H](C3=CC=CC=C31)C(=O)N(CC2=O)CCC4=CC=CC=C4

DOS

IR

Vibrations