Geometry & MOs

Info

ID:	184057
PubChem CID:	77104974
Reduced:	NO3C27H37 (1)
Stoich.:	AB3C27D37 (1)
Weight, g/mol:	415.048143
ΔH_f, kcal/mol:	-130.88
Dipole, Da:	4.54
IP(EA), eV:	-8.92(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-N-[3-chloro-4-(4-methoxyphenyl)sulfanyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

Drug info:

PubChemData

Smile

C1CCC(CC1)C[C@H]2C[C@]3([C@H]4CC5=C([C@@]3(CCN4CC6CC6)CC2=O)C=C(C=C5)O)O

DOS

IR

Vibrations