Geometry & MOs

Info

ID:	314162
PubChem CID:	126620759
Reduced:	NH16C22 (2)
Stoich.:	AB16C22 (2)
Weight, g/mol:	343.110296
ΔH_f, kcal/mol:	195.31
Dipole, Da:	1.91
IP(EA), eV:	-7.84(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N3C=CC4=C3C=CC(=C4)C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=C(C=C7)C8=CC=CC=C8

DOS

IR

Vibrations