Geometry & MOs

Info

ID:	440802
PubChem CID:	135231530
Reduced:	NOSC13H15 (2)
Stoich.:	ABCD13E15 (2)
Weight, g/mol:	506.226409
ΔH_f, kcal/mol:	25.38
Dipole, Da:	5.4
IP(EA), eV:	-8.31(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(2-fluoropropan-2-yloxy)phenyl]-2-[5-methyl-1-[[3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazol-3-yl]-1,3-thiazole

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC#CC1=CC2=C(C=C1)SC(=C2C)/C=C\C(=C)[C@@]3(CS(=O)(=O)[C@@](C(=N3)N)(C)CC4CC4)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC#CC1=CC2=C(C=C1)SC(=C2C)/C=C\C(=C)[C@@]3(CS(=O)(=O)[C@@](C(=N3)N)(C)CC4CC4)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):