Geometry & MOs

Info

ID:	121446
PubChem CID:	50768271
Reduced:	ClFSO2N5H19C21 (1)
Stoich.:	ABCD2E5F19G21 (1)
Weight, g/mol:	485.153304
ΔH_f, kcal/mol:	-40.97
Dipole, Da:	2.27
IP(EA), eV:	-9.0(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3,4-dimethoxyphenyl)-2-[[7-fluoro-4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(C)CN1C(=O)C2=C(C=CC(=C2)F)N3C1=NN=C3SCC(=O)NC4=CC=C(C=C4)Cl

DOS

IR

Vibrations