Geometry & MOs

Info

ID:	251620
PubChem CID:	103105364
Reduced:	ClO2N5C13H18 (1)
Stoich.:	AB2C5D13E18 (1)
Weight, g/mol:	357.01466
ΔH_f, kcal/mol:	-24.26
Dipole, Da:	2.24
IP(EA), eV:	-9.59(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(5-bromothiophen-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(N=N1)CC2=NC=C(N2C)Cl)C(C)C

DOS

IR

Vibrations