sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide

C77H93F4N18NaO22 — CID 162077431

About sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide

sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide (PubChem CID 162077431) has the molecular formula C77H93F4N18NaO22 and a molecular weight of 1721.68 g/mol. Its IUPAC name is sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide.

Molecular Properties

• Compound Name: sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide
• PubChem CID: 162077431
• Molecular Formula: C77H93F4N18NaO22
• Molecular Weight: 1721.68 g/mol
• Exact Mass: 1720.65
• IUPAC Name: sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide
• SMILES: C.C=CC(=O)OCC.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CCn4cc(F)c(=O)[nH]c4=O)CC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O.CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O.O=C(O)CCn1cc(F)c(=O)[nH]c1=O.O=c1[nH]cc(F)c(=O)[nH]1.[Na+].[OH-]
• InChI: InChI=1S/C29H32FN7O6.C22H27N5O3.C9H11FN2O4.C7H7FN2O4.C5H8O2.C4H3FN2O2.CH4.Na.H2O/c1-17(2)20-13-21(24(39)14-23(20)38)26-32-33-29(43)37(26)19-5-3-18(4-6-19)15-34-9-11-35(12-10-34)25(40)7-8-36-16-22(30)27(41)31-28(36)42;1-14(2)17-11-18(20(29)12-19(17)28)21-24-25-22(30)27(21)16-5-3-15(4-6-16)13-26-9-7-23-8-10-26;1-2-16-7(13)3-4-12-5-6(10)8(14)11-9(12)15;8-4-3-10(2-1-5(11)12)7(14)9-6(4)13;1-3-5(6)7-4-2;5-2-1-6-4(9)7-3(2)8;;;/h3-6,13-14,16-17,38-39H,7-12,15H2,1-2H3,(H,33,43)(H,31,41,42);3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);5H,2-4H2,1H3,(H,11,14,15);3H,1-2H2,(H,11,12)(H,9,13,14);3H,1,4H2,2H3;1H,(H2,6,7,8,9);1H4;;1H2/q;;;;;;;+1;/p-1
• InChIKey: ZBWSYPVKDWSVLR-UHFFFAOYSA-M
• XLogP: -0.17
• TPSA: 571.30 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 31
• Rotatable Bonds: 22
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1721.68
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide?

The IUPAC name of sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide (CID 162077431) is sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide.

What is the SMILES notation for sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide?

The canonical SMILES for sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide is C.C=CC(=O)OCC.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCN(C(=O)CCn4cc(F)c(=O)[nH]c4=O)CC3)cc2)c(O)cc1O.CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(CN3CCNCC3)cc2)c(O)cc1O.CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O.O=C(O)CCn1cc(F)c(=O)[nH]c1=O.O=c1[nH]cc(F)c(=O)[nH]1.[Na+].[OH-].

What is the InChIKey of sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide?

The InChIKey is ZBWSYPVKDWSVLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32FN7O6.C22H27N5O3.C9H11FN2O4.C7H7FN2O4.C5H8O2.C4H3FN2O2.CH4.Na.H2O/c1-17(2)20-13-21(24(39)14-23(20)38)26-32-33-29(43)37(26)19-5-3-18(4-6-19)15-34-9-11-35(12-10-34)25(40)7-8-36-16-22(30)27(41)31-28(36)42;1-14(2)17-11-18(20(29)12-19(17)28)21-24-25-22(30)27(21)16-5-3-15(4-6-16)13-26-9-7-23-8-10-26;1-2-16-7(13)3-4-12-5-6(10)8(14)11-9(12)15;8-4-3-10(2-1-5(11)12)7(14)9-6(4)13;1-3-5(6)7-4-2;5-2-1-6-4(9)7-3(2)8;;;/h3-6,13-14,16-17,38-39H,7-12,15H2,1-2H3,(H,33,43)(H,31,41,42);3-6,11-12,14,23,28-29H,7-10,13H2,1-2H3,(H,25,30);5H,2-4H2,1H3,(H,11,14,15);3H,1-2H2,(H,11,12)(H,9,13,14);3H,1,4H2,2H3;1H,(H2,6,7,8,9);1H4;;1H2/q;;;;;;;+1;/p-1.

What are the key properties of sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide?

sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide has a molecular weight of 1721.68 g/mol, XLogP of -0.17, 22 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]-5-fluoropyrimidine-2,4-dione;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;ethyl 3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate;ethyl prop-2-enoate;3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid;5-fluoro-1H-pyrimidine-2,4-dione;methane;hydroxide is sourced from PubChem (CID 162077431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).