3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride

C22H27ClFN5O3 — CID 136962833

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)c(F)c2)c(O)cc1O.Cl
InChIInChI=1S/C22H26FN5O3.ClH/c1-13(2)16-10-17(20(30)11-19(16)29)21-25-26-22(31)28(21)15-4-3-14(18(23)9-15)12-27-7-5-24-6-8-27;/h3-4,9-11,13,24,29-30H,5-8,12H2,1-2H3,(H,26,31);1H
InChIKeyAXHLLXLYTOPKNW-UHFFFAOYSA-N
MW463.94 g/mol
LogP2.73
Rot. Bonds5

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride (PubChem CID 136962833) has the molecular formula C22H27ClFN5O3 and a molecular weight of 463.94 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride
PubChem CID136962833
Molecular FormulaC22H27ClFN5O3
Molecular Weight463.94 g/mol
Exact Mass463.18
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)c(F)c2)c(O)cc1O.Cl
InChIInChI=1S/C22H26FN5O3.ClH/c1-13(2)16-10-17(20(30)11-19(16)29)21-25-26-22(31)28(21)15-4-3-14(18(23)9-15)12-27-7-5-24-6-8-27;/h3-4,9-11,13,24,29-30H,5-8,12H2,1-2H3,(H,26,31);1H
InChIKeyAXHLLXLYTOPKNW-UHFFFAOYSA-N
XLogP2.73
TPSA106.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride (CID 136962833) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)c(F)c2)c(O)cc1O.Cl.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride?
The InChIKey is AXHLLXLYTOPKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3.ClH/c1-13(2)16-10-17(20(30)11-19(16)29)21-25-26-22(31)28(21)15-4-3-14(18(23)9-15)12-27-7-5-24-6-8-27;/h3-4,9-11,13,24,29-30H,5-8,12H2,1-2H3,(H,26,31);1H.
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride has a molecular weight of 463.94 g/mol, XLogP of 2.73, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-fluoro-4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;hydrochloride is sourced from PubChem (CID 136962833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).