Geometry & MOs

Info

ID:

417635

PubChem CID:

135102345

Reduced:

O6N7C41H49 (1)

Stoich.:

A6B7C41D49 (1)

Weight, g/mol:

278.185509

ΔHf, kcal/mol:

-168.84

Dipole, Da:

8.25

IP(EA), eV:

 -8.69(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(5-methylpyrazol-1-yl)ethanamine

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@@H](C(=O)NCCCN(CCCC(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)C(=O)C3=CN(N=C3C4=CC=C(C=C4)OC)C5=CC=CC=C5)C(C)C

DOS

IR

Vibrations