Geometry & MOs

Info

ID:	121334
PubChem CID:	50763780
Reduced:	BrClN4O4H18C22 (1)
Stoich.:	ABC4D4E18F22 (1)
Weight, g/mol:	373.065176
ΔH_f, kcal/mol:	-31.95
Dipole, Da:	7.5
IP(EA), eV:	-8.94(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-chlorophenyl)methyl 5-methyl-1-(3-methylsulfanylphenyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(N=NN1C2=CC=C(C=C2)Cl)C(=O)OCC3=C(OC(=N3)C4=C(C=CC(=C4)Br)OC)C

DOS

IR

Vibrations