Geometry & MOs

Info

ID:

243050

PubChem CID:

99215301

Reduced:

OCl2S2N6C18H18 (1)

Stoich.:

AB2C2D6E18F18 (1)

Weight, g/mol:

451.298097

ΔHf, kcal/mol:

63.61

Dipole, Da:

5.11

IP(EA), eV:

 -8.66(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[(3S)-1-[(4-cyclopropyl-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

Drug info:

PubChemData

Smile

C1C[C@H](CN(C1)CN2C(=S)N=C(N2)C3=C(C=CC(=C3)Cl)Cl)C(=O)NC4=NC=CS4

DOS

IR

Vibrations