Geometry & MOs

Info

ID:

65343

PubChem CID:

29214731

Reduced:

O2N3C27H35 (1)

Stoich.:

A2B3C27D35 (1)

Weight, g/mol:

455.221578

ΔHf, kcal/mol:

-24.86

Dipole, Da:

2.19

IP(EA), eV:

 -8.81(0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[4-amino-5-[(2Z)-2-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylpropanamide

Drug info:

PubChemData

Smile

C1CN(CCC12C[C@H]2C(=O)N3CCN(CC3)CC4=CC=CC=C4)C(=O)[C@@H]5C[C@H]6C[C@@H]5C=C6

DOS

IR

Vibrations