2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

C26H21F2N7OS — CID 71586412

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C26H21F2N7OS/c27-19-5-1-17(2-6-19)23-31-24(18-3-7-20(28)8-4-18)35(32-23)15-22(36)33-10-12-34(13-11-33)25-21-9-14-37-26(21)30-16-29-25/h1-9,14,16H,10-13,15H2
InChIKeyXITFZPVDSHRVGB-UHFFFAOYSA-N
MW517.57 g/mol
LogP4.24
Rot. Bonds5

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (PubChem CID 71586412) has the molecular formula C26H21F2N7OS and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
PubChem CID71586412
Molecular FormulaC26H21F2N7OS
Molecular Weight517.57 g/mol
Exact Mass517.15
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C26H21F2N7OS/c27-19-5-1-17(2-6-19)23-31-24(18-3-7-20(28)8-4-18)35(32-23)15-22(36)33-10-12-34(13-11-33)25-21-9-14-37-26(21)30-16-29-25/h1-9,14,16H,10-13,15H2
InChIKeyXITFZPVDSHRVGB-UHFFFAOYSA-N
XLogP4.24
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (CID 71586412) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is XITFZPVDSHRVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7OS/c27-19-5-1-17(2-6-19)23-31-24(18-3-7-20(28)8-4-18)35(32-23)15-22(36)33-10-12-34(13-11-33)25-21-9-14-37-26(21)30-16-29-25/h1-9,14,16H,10-13,15H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 517.57 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71586412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).