Geometry & MOs

Info

ID:

328246

PubChem CID:

126700365

Reduced:

N7O8C46H60 (1)

Stoich.:

A7B8C46D60 (1)

Weight, g/mol:

393.205242

ΔHf, kcal/mol:

-216.91

Dipole, Da:

10.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.253481

Charge, e:

 0

Chem-info

IUPAC name:

2-methyl-2-[4-[3-[2-[(4-methylphenyl)methyl]-3-oxo-1H-1,2,4-triazol-5-yl]propyl]phenoxy]propanal

Drug info:

PubChemData

Smile

CCCCOC(=O)[C@H](CC(=O)N[N+](C)(C)C)NC(=O)CC[C@H]1[C@@H](C2=CC3=C(C(=C(N3)C=C4[C@@H]([C@H](C(=N4)C=C5C(=C6C(=O)C(C(=C6N5)C1=N2)C(=O)OC)C)CC)C)C(=O)C)C)C

DOS

IR

Vibrations