Geometry & MOs

Info

ID:	39632
PubChem CID:	8141705
Reduced:	SO3N5C15H21 (1)
Stoich.:	AB3C5D15E21 (1)
Weight, g/mol:	398.185509
ΔH_f, kcal/mol:	-92.61
Dipole, Da:	9.21
IP(EA), eV:	-9.38(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-pyrazol-1-yl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

Drug info:

PubChemData

Smile

CCC1=NN=C(S1)NC(=O)CN2C(=O)C3(CCCCC3)N(C2=O)C

DOS

IR

Vibrations