Geometry & MOs

Info

ID:	123104
PubChem CID:	50833164
Reduced:	O3N5H25C28 (1)
Stoich.:	A3B5C25D28 (1)
Weight, g/mol:	475.131425
ΔH_f, kcal/mol:	15.11
Dipole, Da:	8.71
IP(EA), eV:	-9.0(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[2-[[6-[(3-methylphenyl)carbamoyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NOC(=N2)C3=CN(C4=C(C3=O)C=CC(=N4)C)CC(=O)NC5=CC=CC(=C5C)C

DOS

IR

Vibrations