Geometry & MOs

Info

ID:	243092
PubChem CID:	99215484
Reduced:	SN3O5C23H29 (1)
Stoich.:	AB3C5D23E29 (1)
Weight, g/mol:	364.089558
ΔH_f, kcal/mol:	-150.19
Dipole, Da:	7.22
IP(EA), eV:	-8.73(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-nitro-N-[[6-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl]-2-(trifluoromethyl)aniline

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CCCCC(=O)NNC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3

DOS

IR

Vibrations