Geometry & MOs

Info

ID:

435933

PubChem CID:

135192874

Reduced:

N2S2H50C67 (1)

Stoich.:

A2B2C50D67 (1)

Weight, g/mol:

413.141866

ΔHf, kcal/mol:

304.12

Dipole, Da:

2.37

IP(EA), eV:

 -8.44(-1.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-cyclopropyl-1,2,4-triazol-4-yl]-2-methoxypyridine

Drug info:

PubChemData

Smile

CC1(C2=C(C=CC(=C2)C3=CC=CC=C3)C4=C1C=C(C=C4)C5=C(C=C(C(=C5)/C=C/C6=CC=CS6)C7=CC8=C(C=C7)C9=C(C8(C)C)C=C(C=C9)C1=CC=C(C2=NCN=C12)C1=CC=CC=C1)/C=C/C1=CC=CS1)C

DOS

IR

Vibrations