2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone

C26H23F2N5O2 — CID 71666852

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C26H23F2N5O2/c27-20-9-5-18(6-10-20)25-29-26(19-7-11-21(28)12-8-19)33(30-25)17-24(35)32-15-13-31(14-16-32)22-3-1-2-4-23(22)34/h1-12,34H,13-17H2
InChIKeyDHKXFYINZQAFAF-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.94
Rot. Bonds5

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

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone (PubChem CID 71666852) has the molecular formula C26H23F2N5O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
PubChem CID71666852
Molecular FormulaC26H23F2N5O2
Molecular Weight475.50 g/mol
Exact Mass475.18
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C26H23F2N5O2/c27-20-9-5-18(6-10-20)25-29-26(19-7-11-21(28)12-8-19)33(30-25)17-24(35)32-15-13-31(14-16-32)22-3-1-2-4-23(22)34/h1-12,34H,13-17H2
InChIKeyDHKXFYINZQAFAF-UHFFFAOYSA-N
XLogP3.94
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2-hydroxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone (CID 71666852) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is DHKXFYINZQAFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2/c27-20-9-5-18(6-10-20)25-29-26(19-7-11-21(28)12-8-19)33(30-25)17-24(35)32-15-13-31(14-16-32)22-3-1-2-4-23(22)34/h1-12,34H,13-17H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 475.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-hydroxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71666852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).