Geometry & MOs

Info

ID:	192468
PubChem CID:	78272666
Reduced:	BrO2N3C20H20 (1)
Stoich.:	AB2C3D20E20 (1)
Weight, g/mol:	437.134403
ΔH_f, kcal/mol:	-42.83
Dipole, Da:	3.53
IP(EA), eV:	-9.14(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-thieno[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C2C(C(=C)NC(=O)N2)C(=O)NC3=CC=C(C=C3)Br)C

DOS

IR

Vibrations