Geometry & MOs

Info

ID:	146560
PubChem CID:	53705568
Reduced:	SN3O5C23H25 (1)
Stoich.:	AB3C5D23E25 (1)
Weight, g/mol:	382.164105
ΔH_f, kcal/mol:	-123.85
Dipole, Da:	6.99
IP(EA), eV:	-8.54(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-amino-4,5-dimethylbenzoyl)-1-[(4-methoxyphenyl)methyl]-4H-triazole-5-carboxylic acid

Drug info:

PubChemData

Smile

CCC1C(=NN(C(=O)S1)CC2=CC(=CC=C2)NC(=O)C(=O)C)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations