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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;hydroxide;hydrate

C86H99Cl3LiN20O18P — CID 157299422

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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;hydroxide;hydrate (PubChem CID 157299422) has the molecular formula C86H99Cl3LiN20O18P and a molecular weight of 1845.13 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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;hydroxide;hydrate
• PubChem CID: 157299422
• Molecular Formula: C86H99Cl3LiN20O18P
• Molecular Weight: 1845.13 g/mol
• Exact Mass: 1842.64
• 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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;hydroxide;hydrate
• SMILES: COC(=O)c1cc(C)ccc1O.COC(=O)c1cc(C)ccc1OCCCCn1cnnc1-c1cccc(N)n1.Cc1ccc(O)c(C(=O)O)c1.Cc1ccc(OCCCCn2cnnc2-c2cccc(N)n2)c(C(=O)O)c1.Cc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.Nc1cccc(-c2nncn2CCCCO)n1.O.O=P(Cl)(Cl)Cl.[Li+].[OH-]
• InChI: InChI=1S/C20H23N5O3.C19H21N5O3.C19H19N5O2.C11H15N5O.C9H10O3.C8H8O3.Cl3OP.Li.2H2O/c1-14-8-9-17(15(12-14)20(26)27-2)28-11-4-3-10-25-13-22-24-19(25)16-6-5-7-18(21)23-16;1-13-7-8-16(14(11-13)19(25)26)27-10-3-2-9-24-12-21-23-18(24)15-5-4-6-17(20)22-15;1-13-7-8-16-14(11-13)19(25)22-17-6-4-5-15(21-17)18-23-20-12-24(18)9-2-3-10-26-16;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-6-3-4-8(10)7(5-6)9(11)12-2;1-5-2-3-7(9)6(4-5)8(10)11;1-5(2,3)4;;;/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,21,23);4-8,11-12H,2-3,9-10H2,1H3,(H2,20,22)(H,25,26);4-8,11-12H,2-3,9-10H2,1H3,(H,21,22,25);3-5,8,17H,1-2,6-7H2,(H2,12,14);3-5,10H,1-2H3;2-4,9H,1H3,(H,10,11);;;2*1H2/q;;;;;;;+1;;/p-1
• InChIKey: DIEIPBAPCMJPMJ-UHFFFAOYSA-M
• XLogP: 11.13
• TPSA: 575.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 23
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1845.13
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;hydroxide;hydrate (CID 157299422) 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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;hydroxide;hydrate is COC(=O)c1cc(C)ccc1O.COC(=O)c1cc(C)ccc1OCCCCn1cnnc1-c1cccc(N)n1.Cc1ccc(O)c(C(=O)O)c1.Cc1ccc(OCCCCn2cnnc2-c2cccc(N)n2)c(C(=O)O)c1.Cc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.Nc1cccc(-c2nncn2CCCCO)n1.O.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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;hydroxide;hydrate?

The InChIKey is DIEIPBAPCMJPMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N5O3.C19H21N5O3.C19H19N5O2.C11H15N5O.C9H10O3.C8H8O3.Cl3OP.Li.2H2O/c1-14-8-9-17(15(12-14)20(26)27-2)28-11-4-3-10-25-13-22-24-19(25)16-6-5-7-18(21)23-16;1-13-7-8-16(14(11-13)19(25)26)27-10-3-2-9-24-12-21-23-18(24)15-5-4-6-17(20)22-15;1-13-7-8-16-14(11-13)19(25)22-17-6-4-5-15(21-17)18-23-20-12-24(18)9-2-3-10-26-16;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-6-3-4-8(10)7(5-6)9(11)12-2;1-5-2-3-7(9)6(4-5)8(10)11;1-5(2,3)4;;;/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,21,23);4-8,11-12H,2-3,9-10H2,1H3,(H2,20,22)(H,25,26);4-8,11-12H,2-3,9-10H2,1H3,(H,21,22,25);3-5,8,17H,1-2,6-7H2,(H2,12,14);3-5,10H,1-2H3;2-4,9H,1H3,(H,10,11);;;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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;hydroxide;hydrate has a molecular weight of 1845.13 g/mol, XLogP of 11.13, 23 rotatable bonds, 9 hydrogen bond donors, and 34 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]-5-methylbenzoic acid;2-hydroxy-5-methylbenzoic acid;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-methylbenzoate;methyl 2-hydroxy-5-methylbenzoate;15-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;phosphoryl trichloride;hydroxide;hydrate is sourced from PubChem (CID 157299422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).