Geometry & MOs

Info

ID:	393688
PubChem CID:	135021477
Reduced:	O2N3H25C27 (1)
Stoich.:	A2B3C25D27 (1)
Weight, g/mol:	380.127326
ΔH_f, kcal/mol:	106.36
Dipole, Da:	6.93
IP(EA), eV:	-9.17(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4-nitrophenyl)methyl]-4-phenyl-5-(2-phenylethynyl)triazole

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C(=C(N=N2)COCC3=CC=CC=C3)C#CCOCC4=CC=CC=C4

DOS

IR

Vibrations