Geometry & MOs

Info

ID:	141202
PubChem CID:	52836487
Reduced:	N4O4C20H39 (1)
Stoich.:	A4B4C20D39 (1)
Weight, g/mol:	345.125946
ΔH_f, kcal/mol:	-211.33
Dipole, Da:	8.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755932
Charge, e:	0

Chem-info

IUPAC name:

N-carbamoyl-4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide

Drug info:

PubChemData

Smile

CCCNC(=O)CN(C)C(=O)C[NH+]1CCC[C@H](C1)CN(C)C(=O)OC(C)(C)C

DOS

IR

Vibrations