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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate

C118H127I4N29O17 — CID 159254808

About 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate

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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate (PubChem CID 159254808) has the molecular formula C118H127I4N29O17 and a molecular weight of 2731.12 g/mol. Its IUPAC name is 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate.

Molecular Properties

• Compound Name: 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate
• PubChem CID: 159254808
• Molecular Formula: C118H127I4N29O17
• Molecular Weight: 2731.12 g/mol
• Exact Mass: 2729.61
• IUPAC Name: 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate
• SMILES: COC(=O)c1cc(I)c(C)cc1O.COC(=O)c1cc(I)c(C)cc1OCCCCn1cnnc1-c1cccc(N)n1.COC(=O)c1ccc(C)cc1O.Cc1cc(OCCCCn2cnnc2-c2cccc(N)n2)c(C(=O)O)cc1I.Cc1cc2c(cc1-n1cnc(C3CC3)c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.Cc1cc2c(cc1I)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.Nc1cccc(-c2nncn2CCCCO)n1.c1ncc(C2CC2)[nH]1
• InChI: InChI=1S/C25H25N7O2.C20H22IN5O3.C19H20IN5O3.C19H18IN5O2.C11H15N5O.C9H9IO3.C9H10O3.C6H8N2/c1-16-11-22-18(12-21(16)32-13-20(26-14-32)17-7-8-17)25(33)29-23-6-4-5-19(28-23)24-30-27-15-31(24)9-2-3-10-34-22;1-13-10-17(14(11-15(13)21)20(27)28-2)29-9-4-3-8-26-12-23-25-19(26)16-6-5-7-18(22)24-16;1-12-9-16(13(19(26)27)10-14(12)20)28-8-3-2-7-25-11-22-24-18(25)15-5-4-6-17(21)23-15;1-12-9-16-13(10-14(12)20)19(26)23-17-6-4-5-15(22-17)18-24-21-11-25(18)7-2-3-8-27-16;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-5-3-8(11)6(4-7(5)10)9(12)13-2;1-6-3-4-7(8(10)5-6)9(11)12-2;1-2-5(1)6-3-7-4-8-6/h4-6,11-15,17H,2-3,7-10H2,1H3,(H,28,29,33);5-7,10-12H,3-4,8-9H2,1-2H3,(H2,22,24);4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27);4-6,9-11H,2-3,7-8H2,1H3,(H,22,23,26);3-5,8,17H,1-2,6-7H2,(H2,12,14);3-4,11H,1-2H3;3-5,10H,1-2H3;3-5H,1-2H2,(H,7,8)
• InChIKey: KVTIGPODVUUQEK-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 614.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2731.12
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate?

The IUPAC name of 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate (CID 159254808) is 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate.

What is the SMILES notation for 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate?

The canonical SMILES for 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate is COC(=O)c1cc(I)c(C)cc1O.COC(=O)c1cc(I)c(C)cc1OCCCCn1cnnc1-c1cccc(N)n1.COC(=O)c1ccc(C)cc1O.Cc1cc(OCCCCn2cnnc2-c2cccc(N)n2)c(C(=O)O)cc1I.Cc1cc2c(cc1-n1cnc(C3CC3)c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.Cc1cc2c(cc1I)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2.Nc1cccc(-c2nncn2CCCCO)n1.c1ncc(C2CC2)[nH]1.

What is the InChIKey of 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate?

The InChIKey is KVTIGPODVUUQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2.C20H22IN5O3.C19H20IN5O3.C19H18IN5O2.C11H15N5O.C9H9IO3.C9H10O3.C6H8N2/c1-16-11-22-18(12-21(16)32-13-20(26-14-32)17-7-8-17)25(33)29-23-6-4-5-19(28-23)24-30-27-15-31(24)9-2-3-10-34-22;1-13-10-17(14(11-15(13)21)20(27)28-2)29-9-4-3-8-26-12-23-25-19(26)16-6-5-7-18(22)24-16;1-12-9-16(13(19(26)27)10-14(12)20)28-8-3-2-7-25-11-22-24-18(25)15-5-4-6-17(21)23-15;1-12-9-16-13(10-14(12)20)19(26)23-17-6-4-5-15(22-17)18-24-21-11-25(18)7-2-3-8-27-16;12-10-5-3-4-9(14-10)11-15-13-8-16(11)6-1-2-7-17;1-5-3-8(11)6(4-7(5)10)9(12)13-2;1-6-3-4-7(8(10)5-6)9(11)12-2;1-2-5(1)6-3-7-4-8-6/h4-6,11-15,17H,2-3,7-10H2,1H3,(H,28,29,33);5-7,10-12H,3-4,8-9H2,1-2H3,(H2,22,24);4-6,9-11H,2-3,7-8H2,1H3,(H2,21,23)(H,26,27);4-6,9-11H,2-3,7-8H2,1H3,(H,22,23,26);3-5,8,17H,1-2,6-7H2,(H2,12,14);3-4,11H,1-2H3;3-5,10H,1-2H3;3-5H,1-2H2,(H,7,8).

What are the key properties of 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate?

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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate has a molecular weight of 2731.12 g/mol, XLogP of 20.25, 26 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 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-iodo-4-methylbenzoic acid;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-14-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;15-iodo-14-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;methyl 2-[4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodo-4-methylbenzoate;methyl 2-hydroxy-5-iodo-4-methylbenzoate;methyl 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 159254808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).