Geometry & MOs

Info

ID:	307578
PubChem CID:	125307561
Reduced:	ON2C6H6 (2)
Stoich.:	AB2C6D6 (2)
Weight, g/mol:	406.121195
ΔH_f, kcal/mol:	40.7
Dipole, Da:	6.51
IP(EA), eV:	-9.36(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-amino-5-[5-(4-methoxyphenyl)-4H-pyrazol-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

Drug info:

PubChemData

Smile

C1C(=C2C=CC=CC2=N1)CC3=N[C@@H](ON3)C(=O)N

DOS

IR

Vibrations