Geometry & MOs

Info

ID:	31831
PubChem CID:	3720695
Reduced:	O4N5H17C19 (1)
Stoich.:	A4B5C17D19 (1)
Weight, g/mol:	427.123359
ΔH_f, kcal/mol:	-57.93
Dipole, Da:	6.89
IP(EA), eV:	-9.28(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[(3-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

Drug info:

PubChemData

Smile

C1=CC2=NC3=C(C=C(C(=N)N3CCO)C(=O)NCC4=CC=CO4)C(=O)N2C=C1

DOS

IR

Vibrations