Geometry & MOs

Info

ID:	244635
PubChem CID:	99368677
Reduced:	O2S3N4C18H22 (1)
Stoich.:	A2B3C4D18E22 (1)
Weight, g/mol:	388.164774
ΔH_f, kcal/mol:	-27.66
Dipole, Da:	7.11
IP(EA), eV:	-8.77(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-acetyl-2-phenyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydropyrazole-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)NC(=O)C2=CC=C(C=C2)CN3CCSCC3)SCC(=O)N

DOS

IR

Vibrations