Geometry & MOs

Info

ID:	57904
PubChem CID:	24278397
Reduced:	N3O3C13H13 (1)
Stoich.:	A3B3C13D13 (1)
Weight, g/mol:	341.083413
ΔH_f, kcal/mol:	-24.4
Dipole, Da:	8.91
IP(EA), eV:	-9.62(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methoxyphenyl)-5-(phenylsulfanylmethyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N2C(=C(N=N2)C(=O)O)C3CC3

DOS

IR

Vibrations