Geometry & MOs

Info

ID:	40205
PubChem CID:	8143750
Reduced:	SN5C18H19 (1)
Stoich.:	AB5C18D19 (1)
Weight, g/mol:	318.131446
ΔH_f, kcal/mol:	113.76
Dipole, Da:	1.66
IP(EA), eV:	-8.34(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-cyclopropyl-5-(2-fluorophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1CCN(C1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

DOS

IR

Vibrations