2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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

C54H44F4N14O2S — CID 159372527

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3ccccc23)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C28H23F2N7O.C26H21F2N7OS/c29-21-9-5-19(6-10-21)26-33-27(20-7-11-22(30)12-8-20)37(34-26)17-25(38)35-13-15-36(16-14-35)28-23-3-1-2-4-24(23)31-18-32-28;27-19-5-1-17(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/h1-12,18H,13-17H2;1-9,14,16H,10-13,15H2
InChIKeyLJXNILVBYNLJNO-UHFFFAOYSA-N
MW1029.10 g/mol
LogP8.43
Rot. Bonds10

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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 159372527) has the molecular formula C54H44F4N14O2S and a molecular weight of 1029.10 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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 CID159372527
Molecular FormulaC54H44F4N14O2S
Molecular Weight1029.10 g/mol
Exact Mass1028.34
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3ccccc23)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C28H23F2N7O.C26H21F2N7OS/c29-21-9-5-19(6-10-21)26-33-27(20-7-11-22(30)12-8-20)37(34-26)17-25(38)35-13-15-36(16-14-35)28-23-3-1-2-4-24(23)31-18-32-28;27-19-5-1-17(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/h1-12,18H,13-17H2;1-9,14,16H,10-13,15H2
InChIKeyLJXNILVBYNLJNO-UHFFFAOYSA-N
XLogP8.43
TPSA160.08 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.10
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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 with MolForge

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Related Compounds

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
2-[3,5-Bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 71586413
1-[4-(2-Fluorophenyl)piperazin-1-yl]-2-[(2-thiophen-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
CID 71906915
[1-(4-Fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813468
[1-(3-Fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814687
1-Butylindazole;2-butylindazole;1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-indazol-1-ylbutan-1-one
CID 158150303
1-[4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-5-indazol-1-ylpentan-1-one;1-pentylindazole;2-pentylindazole
CID 158375717
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)piperazin-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;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone;N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-phenyl-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
CID 159073947
(1,5-Diphenyl-1,2,4-triazol-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814595

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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 (CID 159372527) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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 is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ncnc3ccccc23)CC1.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-quinazolin-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?
The InChIKey is LJXNILVBYNLJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O.C26H21F2N7OS/c29-21-9-5-19(6-10-21)26-33-27(20-7-11-22(30)12-8-20)37(34-26)17-25(38)35-13-15-36(16-14-35)28-23-3-1-2-4-24(23)31-18-32-28;27-19-5-1-17(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/h1-12,18H,13-17H2;1-9,14,16H,10-13,15H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-quinazolin-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 1029.10 g/mol, XLogP of 8.43, 10 rotatable bonds, 0 hydrogen bond donors, and 15 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-quinazolin-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 is sourced from PubChem (CID 159372527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).