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

C24H28FN5O5 — CID 174836653

IUPACmethyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2F)CC1
InChIInChI=1S/C24H28FN5O5/c1-14(2)17-11-18(21(32)12-20(17)31)22-26-27-23(33)30(22)16-5-4-15(19(25)10-16)13-28-6-8-29(9-7-28)24(34)35-3/h4-5,10-12,14,31-32H,6-9,13H2,1-3H3,(H,27,33)
InChIKeyRYYKPSBWPVWBHN-UHFFFAOYSA-N
MW485.52 g/mol
LogP2.79
Rot. Bonds5

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

methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 174836653) has the molecular formula C24H28FN5O5 and a molecular weight of 485.52 g/mol. Its IUPAC name is methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate
PubChem CID174836653
Molecular FormulaC24H28FN5O5
Molecular Weight485.52 g/mol
Exact Mass485.21
IUPAC Namemethyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2F)CC1
InChIInChI=1S/C24H28FN5O5/c1-14(2)17-11-18(21(32)12-20(17)31)22-26-27-23(33)30(22)16-5-4-15(19(25)10-16)13-28-6-8-29(9-7-28)24(34)35-3/h4-5,10-12,14,31-32H,6-9,13H2,1-3H3,(H,27,33)
InChIKeyRYYKPSBWPVWBHN-UHFFFAOYSA-N
XLogP2.79
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate with MolForge

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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
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
2-[N-[1-(2,4-dihydroxy-5-propan-2-ylphenyl)ethenyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-N-ethyl-2-iminoacetamide
CID 89098339
2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-imino-N-propan-2-ylacetamide
CID 90933019
2-[N-[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-3-fluoro-4-(morpholin-4-ylmethyl)anilino]-2-imino-N-(2,2,2-trifluoroethyl)acetamide
CID 91147909

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate (CID 174836653) is methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2F)CC1.
What is the InChIKey of methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RYYKPSBWPVWBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O5/c1-14(2)17-11-18(21(32)12-20(17)31)22-26-27-23(33)30(22)16-5-4-15(19(25)10-16)13-28-6-8-29(9-7-28)24(34)35-3/h4-5,10-12,14,31-32H,6-9,13H2,1-3H3,(H,27,33).
What are the key properties of methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 174836653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).