Geometry & MOs

Info

ID:	251629
PubChem CID:	103105475
Reduced:	ClO3N4C13H13 (1)
Stoich.:	AB3C4D13E13 (1)
Weight, g/mol:	291.077454
ΔH_f, kcal/mol:	-57.35
Dipole, Da:	2.34
IP(EA), eV:	-9.74(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(4-chlorophenyl)-1-(cyclopropylmethyl)triazole-4-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)N)N1C(=C(N=N1)C(=O)OC)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations