Geometry & MOs

Info

ID:

40051

PubChem CID:

8143490

Reduced:

SN4C15H21 (1)

Stoich.:

AB4C15D21 (1)

Weight, g/mol:

290.120132

ΔHf, kcal/mol:

78.2

Dipole, Da:

4.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.819516

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)N2C=NN(C2=S)C[NH+]3CCCC3

DOS

IR

Vibrations