4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid

C23H26FN5O5 — CID 136501641

IUPAC4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)O)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C23H26FN5O5/c1-13(2)16-10-17(20(31)11-19(16)30)21-25-26-22(32)29(21)15-4-3-14(18(24)9-15)12-27-5-7-28(8-6-27)23(33)34/h3-4,9-11,13,30-31H,5-8,12H2,1-2H3,(H,26,32)(H,33,34)
InChIKeyVVLOXLGGHYLPBD-UHFFFAOYSA-N
MW471.49 g/mol
LogP2.70
Rot. Bonds5

About 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid

4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 136501641) has the molecular formula C23H26FN5O5 and a molecular weight of 471.49 g/mol. Its IUPAC name is 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid
PubChem CID136501641
Molecular FormulaC23H26FN5O5
Molecular Weight471.49 g/mol
Exact Mass471.19
IUPAC Name4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)O)CC3)c(F)c2)c(O)cc1O
InChIInChI=1S/C23H26FN5O5/c1-13(2)16-10-17(20(31)11-19(16)30)21-25-26-22(32)29(21)15-4-3-14(18(24)9-15)12-27-5-7-28(8-6-27)23(33)34/h3-4,9-11,13,30-31H,5-8,12H2,1-2H3,(H,26,32)(H,33,34)
InChIKeyVVLOXLGGHYLPBD-UHFFFAOYSA-N
XLogP2.70
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

BX-2819
CID 135566474
5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135509930
ethyl N-[[4-[3-(2,4-dihydroxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
CID 136088931
3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135475931
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 135520450
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N-methylmethanesulfonamide
CID 135869628
5-(2,4-Dihydroxy-5-isopropylphenyl)-4-[4-(4-methylpiperazin-1-ylmethyl)phenyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 135907042
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 135971814
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one
CID 135906981
3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 135487465
(3S)-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71087414
3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71148233

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid (CID 136501641) is 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)O)CC3)c(F)c2)c(O)cc1O.
What is the InChIKey of 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is VVLOXLGGHYLPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O5/c1-13(2)16-10-17(20(31)11-19(16)30)21-25-26-22(32)29(21)15-4-3-14(18(24)9-15)12-27-5-7-28(8-6-27)23(33)34/h3-4,9-11,13,30-31H,5-8,12H2,1-2H3,(H,26,32)(H,33,34).
What are the key properties of 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 471.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 136501641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).