Geometry & MOs

Info

ID:	308345
PubChem CID:	125326255
Reduced:	PSN4O7C21H33 (1)
Stoich.:	ABC4D7E21F33 (1)
Weight, g/mol:	262.100066
ΔH_f, kcal/mol:	-292.79
Dipole, Da:	8.16
IP(EA), eV:	-8.99(-2.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-(2,3-dihydrobenzotriazol-1-ylmethyl)-4-ethyl-3H-1,2,4-triazole-5-thione

Drug info:

PubChemData

Smile

CC1(O[C@@H]2[C@@H](O[C@@H]([C@H]2O1)N3CN=C4C3=NC=NC4=S)COP(=O)(OC(C)(C)C)OC(C)(C)C)C

DOS

IR

Vibrations