Geometry & MOs

Info

ID:	160920
PubChem CID:	57390245
Reduced:	S2N9O13C47H55 (1)
Stoich.:	A2B9C13D47E55 (1)
Weight, g/mol:	267.100777
ΔH_f, kcal/mol:	-468.73
Dipole, Da:	10.09
IP(EA), eV:	-8.77(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol

Drug info:

Smile

CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC(=CC=C2)O)C(=O)N(C)C(C)C(C(=O)N/C=C/3\C[C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)NC(=O)C(CCSC)NC(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)O

DOS

IR

Vibrations