Geometry & MOs

Info

ID:	68928
PubChem CID:	46512397
Reduced:	O2N3F5H20C21 (1)
Stoich.:	A2B3C5D20E21 (1)
Weight, g/mol:	453.151784
ΔH_f, kcal/mol:	-269.08
Dipole, Da:	5.17
IP(EA), eV:	-9.76(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-cyclopropyl-2-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C1=CC(=C(C=C1)F)F)N(C)CC(=O)N2C(CC(=O)NC3=CC=CC=C32)C(F)(F)F

DOS

IR

Vibrations