2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile

C96H101F2N23O6S — CID 157206992

IUPAC2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
SMILESCC(CN1CCN(C(=O)Cc2ccc(-n3ccnn3)cc2)CC1)c1ccc(F)c(C#N)c1.CSc1c(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1ccc(C#N)cc1CCN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.N#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)c1F
InChIInChI=1S/C25H27N5O3S.C24H25FN6O.C24H26N6O.C23H23FN6O/c1-34-24-19(4-7-21-22(24)15-33-25(21)32)8-9-28-10-12-29(13-11-28)23(31)14-18-2-5-20(6-3-18)30-17-26-16-27-30;1-18(20-4-7-23(25)21(15-20)16-26)17-29-10-12-30(13-11-29)24(32)14-19-2-5-22(6-3-19)31-9-8-27-28-31;1-19-2-3-21(16-25)14-22(19)8-9-28-10-12-29(13-11-28)24(31)15-20-4-6-23(7-5-20)30-18-26-17-27-30;24-23-19(2-1-3-20(23)15-25)8-9-28-10-12-29(13-11-28)22(31)14-18-4-6-21(7-5-18)30-17-26-16-27-30/h2-7,16-17H,8-15H2,1H3;2-9,15,18H,10-14,17H2,1H3;2-7,14,17-18H,8-13,15H2,1H3;1-7,16-17H,8-14H2
InChIKeyARLUOEDWFFJVEV-UHFFFAOYSA-N
MW1743.08 g/mol
LogP9.94
Rot. Bonds25

About 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile

2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile (PubChem CID 157206992) has the molecular formula C96H101F2N23O6S and a molecular weight of 1743.08 g/mol. Its IUPAC name is 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
PubChem CID157206992
Molecular FormulaC96H101F2N23O6S
Molecular Weight1743.08 g/mol
Exact Mass1741.80
IUPAC Name2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
SMILESCC(CN1CCN(C(=O)Cc2ccc(-n3ccnn3)cc2)CC1)c1ccc(F)c(C#N)c1.CSc1c(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1ccc(C#N)cc1CCN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.N#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)c1F
InChIInChI=1S/C25H27N5O3S.C24H25FN6O.C24H26N6O.C23H23FN6O/c1-34-24-19(4-7-21-22(24)15-33-25(21)32)8-9-28-10-12-29(13-11-28)23(31)14-18-2-5-20(6-3-18)30-17-26-16-27-30;1-18(20-4-7-23(25)21(15-20)16-26)17-29-10-12-30(13-11-29)24(32)14-19-2-5-22(6-3-19)31-9-8-27-28-31;1-19-2-3-21(16-25)14-22(19)8-9-28-10-12-29(13-11-28)24(31)15-20-4-6-23(7-5-20)30-18-26-17-27-30;24-23-19(2-1-3-20(23)15-25)8-9-28-10-12-29(13-11-28)22(31)14-18-4-6-21(7-5-18)30-17-26-16-27-30/h2-7,16-17H,8-15H2,1H3;2-9,15,18H,10-14,17H2,1H3;2-7,14,17-18H,8-13,15H2,1H3;1-7,16-17H,8-14H2
InChIKeyARLUOEDWFFJVEV-UHFFFAOYSA-N
XLogP9.94
TPSA314.71 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.08
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-cyclopropyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-ethyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4-(trifluoromethyl)-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-6-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 160575638
1-[4-[2-(3-fluoro-4-isocyanophenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone;bis(1-[4-[2-(4-isocyano-3-methylphenyl)ethyl]piperazin-1-yl]-2-[4-(1,2,4-triazol-1-yl)phenyl]ethanone);3-methyl-5-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;3-methyl-2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;2-[2-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-4H-thieno[2,3-c]furan-6-one;hydrochloride
CID 157255507
5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 160882283

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile (CID 157206992) is 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile is CC(CN1CCN(C(=O)Cc2ccc(-n3ccnn3)cc2)CC1)c1ccc(F)c(C#N)c1.CSc1c(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)ccc2c1COC2=O.Cc1ccc(C#N)cc1CCN1CCN(C(=O)Cc2ccc(-n3cncn3)cc2)CC1.N#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC2)c1F.
What is the InChIKey of 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is ARLUOEDWFFJVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S.C24H25FN6O.C24H26N6O.C23H23FN6O/c1-34-24-19(4-7-21-22(24)15-33-25(21)32)8-9-28-10-12-29(13-11-28)23(31)14-18-2-5-20(6-3-18)30-17-26-16-27-30;1-18(20-4-7-23(25)21(15-20)16-26)17-29-10-12-30(13-11-29)24(32)14-19-2-5-22(6-3-19)31-9-8-27-28-31;1-19-2-3-21(16-25)14-22(19)8-9-28-10-12-29(13-11-28)24(31)15-20-4-6-23(7-5-20)30-18-26-17-27-30;24-23-19(2-1-3-20(23)15-25)8-9-28-10-12-29(13-11-28)22(31)14-18-4-6-21(7-5-18)30-17-26-16-27-30/h2-7,16-17H,8-15H2,1H3;2-9,15,18H,10-14,17H2,1H3;2-7,14,17-18H,8-13,15H2,1H3;1-7,16-17H,8-14H2.
What are the key properties of 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile?
2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 1743.08 g/mol, XLogP of 9.94, 25 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile;2-fluoro-5-[1-[4-[2-[4-(triazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]benzonitrile;4-methylsulfanyl-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;4-methyl-3-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 157206992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).