lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate

C88H82Cl3F13LiN20O20P — CID 158040090

About lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate

lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate (PubChem CID 158040090) has the molecular formula C88H82Cl3F13LiN20O20P and a molecular weight of 2130.99 g/mol. Its IUPAC name is lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate
• PubChem CID: 158040090
• Molecular Formula: C88H82Cl3F13LiN20O20P
• Molecular Weight: 2130.99 g/mol
• Exact Mass: 2128.48
• IUPAC Name: lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate
• SMILES: COC(=O)c1cc(F)c(F)cc1O.COC(=O)c1cc(F)c(F)cc1OCCCCn1cnnc1-c1cccc(N)n1.Nc1cccc(-c2nncn2CCCCO)n1.Nc1cccc(-c2nncn2CCCCOc2cc(F)c(F)cc2C(=O)O)n1.O.O=C(O)c1cc(F)c(F)cc1F.O=C(O)c1cc(F)c(F)cc1O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(F)cc21.O=P(Cl)(Cl)Cl.[Li+].[OH-]
• InChI: InChI=1S/C19H19F2N5O3.C18H17F2N5O3.C18H15F2N5O2.C11H15N5O.C8H6F2O3.C7H3F3O2.C7H4F2O3.Cl3OP.Li.2H2O/c1-28-19(27)12-9-13(20)14(21)10-16(12)29-8-3-2-7-26-11-23-25-18(26)15-5-4-6-17(22)24-15;19-12-8-11(18(26)27)15(9-13(12)20)28-7-2-1-6-25-10-22-24-17(25)14-4-3-5-16(21)23-14;19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-4-2-6(10)5(9)1-3(4)7(11)12;8-4-1-3(7(11)12)6(10)2-5(4)9;1-5(2,3)4;;;/h4-6,9-11H,2-3,7-8H2,1H3,(H2,22,24);3-5,8-10H,1-2,6-7H2,(H2,21,23)(H,26,27);3-5,8-10H,1-2,6-7H2,(H,22,23,26);3-5,8,17H,1-2,6-7H2,(H2,12,14);2-3,11H,1H3;1-2H,(H,11,12);1-2,10H,(H,11,12);;;2*1H2/q;;;;;;;;+1;;/p-1
• InChIKey: HVVCALAXNAMPEH-UHFFFAOYSA-M
• XLogP: 12.78
• TPSA: 613.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2130.99
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate?

The IUPAC name of lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate (CID 158040090) is lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate?

The canonical SMILES for lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate is COC(=O)c1cc(F)c(F)cc1O.COC(=O)c1cc(F)c(F)cc1OCCCCn1cnnc1-c1cccc(N)n1.Nc1cccc(-c2nncn2CCCCO)n1.Nc1cccc(-c2nncn2CCCCOc2cc(F)c(F)cc2C(=O)O)n1.O.O=C(O)c1cc(F)c(F)cc1F.O=C(O)c1cc(F)c(F)cc1O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)c(F)cc21.O=P(Cl)(Cl)Cl.[Li+].[OH-].

What is the InChIKey of lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate?

The InChIKey is HVVCALAXNAMPEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19F2N5O3.C18H17F2N5O3.C18H15F2N5O2.C11H15N5O.C8H6F2O3.C7H3F3O2.C7H4F2O3.Cl3OP.Li.2H2O/c1-28-19(27)12-9-13(20)14(21)10-16(12)29-8-3-2-7-26-11-23-25-18(26)15-5-4-6-17(22)24-15;19-12-8-11(18(26)27)15(9-13(12)20)28-7-2-1-6-25-10-22-24-17(25)14-4-3-5-16(21)23-14;19-12-8-11-15(9-13(12)20)27-7-2-1-6-25-10-21-24-17(25)14-4-3-5-16(22-14)23-18(11)26;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-13-8(12)4-2-5(9)6(10)3-7(4)11;8-4-2-6(10)5(9)1-3(4)7(11)12;8-4-1-3(7(11)12)6(10)2-5(4)9;1-5(2,3)4;;;/h4-6,9-11H,2-3,7-8H2,1H3,(H2,22,24);3-5,8-10H,1-2,6-7H2,(H2,21,23)(H,26,27);3-5,8-10H,1-2,6-7H2,(H,22,23,26);3-5,8,17H,1-2,6-7H2,(H2,12,14);2-3,11H,1H3;1-2H,(H,11,12);1-2,10H,(H,11,12);;;2*1H2/q;;;;;;;;+1;;/p-1.

What are the key properties of lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate?

lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate has a molecular weight of 2130.99 g/mol, XLogP of 12.78, 24 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoic acid;4,5-difluoro-2-hydroxybenzoic acid;14,15-difluoro-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-4,5-difluorobenzoate;methyl 4,5-difluoro-2-hydroxybenzoate;phosphoryl trichloride;2,4,5-trifluorobenzoic acid;hydroxide;hydrate is sourced from PubChem (CID 158040090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).