Geometry & MOs

Info

ID:	245257
PubChem CID:	99443224
Reduced:	SO2N7C23H27 (1)
Stoich.:	AB2C7D23E27 (1)
Weight, g/mol:	444.207388
ΔH_f, kcal/mol:	40.35
Dipole, Da:	7.4
IP(EA), eV:	-9.43(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-ethyl-1-(4-fluorophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(C=NN1C2=NN=C(C=C2)OC)C(=O)NC3=NN=C(S3)C45CC6CC(C4)CC(C6)C5

DOS

IR

Vibrations