Geometry & MOs

Info

ID:	251632
PubChem CID:	103105499
Reduced:	ClO2N3C14H16 (1)
Stoich.:	AB2C3D14E16 (1)
Weight, g/mol:	325.065176
ΔH_f, kcal/mol:	-26.09
Dipole, Da:	3.84
IP(EA), eV:	-9.73(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(4-chlorophenyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCCN1C(=C(N=N1)C(=O)OC)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations