Geometry & MOs

Info

ID:	252856
PubChem CID:	103114634
Reduced:	SN2O2C16H16 (1)
Stoich.:	AB2C2D16E16 (1)
Weight, g/mol:	261.122575
ΔH_f, kcal/mol:	36.31
Dipole, Da:	4.6
IP(EA), eV:	-8.64(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methyl-3-nitrophenyl)-N-[(3-methyltriazol-4-yl)methyl]methanamine

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])CNC2CSC3=CC=CC=C23

DOS

IR

Vibrations