Geometry & MOs

Info

ID:	147807
PubChem CID:	53787465
Reduced:	ClNO3C12H20 (1)
Stoich.:	ABC3D12E20 (1)
Weight, g/mol:	252.115716
ΔH_f, kcal/mol:	-140.81
Dipole, Da:	5.39
IP(EA), eV:	-9.46(0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-cyanobutyl)triazol-4-yl]-3-ethylthiourea

Drug info:

PubChemData

Smile

CCC=CCCN(CC1OCCO1)C(=O)CCl

DOS

IR

Vibrations