Geometry & MOs

Info

ID:

65349

PubChem CID:

29214758

Reduced:

N7C21H33 (1)

Stoich.:

A7B21C33 (1)

Weight, g/mol:

526.204548

ΔHf, kcal/mol:

68.93

Dipole, Da:

4.98

IP(EA), eV:

 -8.71(0.53)

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-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide

Drug info:

PubChemData

Smile

CC1=CC(=NN1)CN2CCC(CC2)N3C=C(N=N3)CN4CCC5(C4)CCCC5

DOS

IR

Vibrations