Geometry & MOs

Info

ID:	325609
PubChem CID:	126684159
Reduced:	N5O12C50H73 (1)
Stoich.:	A5B12C50D73 (1)
Weight, g/mol:	277.157898
ΔH_f, kcal/mol:	-366.46
Dipole, Da:	4.93
IP(EA), eV:	-9.16(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methylpropyl)-4-(4-phenylphenyl)triazole

Drug info:

Smile

CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](CCC(=O)O1)C)O[C@H]2C(C(C([C@H](O2)C)O)N(C)C)O)CCN3C=C(N=N3)C4=CC5=CC=CC=C5N=C4)C)\C)COC6C(C(C(C(O6)C)O)OC)OC

DOS

IR

Vibrations