3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride

C121H136BCl3I4N33O19P — CID 159345020

About 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride

3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride (PubChem CID 159345020) has the molecular formula C121H136BCl3I4N33O19P and a molecular weight of 3012.39 g/mol. Its IUPAC name is 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride.

Molecular Properties

• Compound Name: 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride
• PubChem CID: 159345020
• Molecular Formula: C121H136BCl3I4N33O19P
• Molecular Weight: 3012.39 g/mol
• Exact Mass: 3009.58
• IUPAC Name: 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride
• SMILES: CC(CCO)n1cnnc1-c1cccc(N)n1.CC(CCOc1ccc(I)cc1C(=O)O)n1cnnc1-c1cccc(N)n1.CC(N)CCO.CC1CCOc2ccc(I)cc2C(=O)Nc2cccc(n2)-c2nncn21.CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OCCC(C)n1cnnc1-c1cccc(N)n1.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2C(C)CCO3)cn1.Cc1ccc(B(O)O)cn1.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C24H22N6O2.C19H20IN5O3.C18H18IN5O3.C18H16IN5O2.C13H19N5O.C11H15N5O.C8H7IO3.C6H8BNO2.C4H11NO.Cl3OP/c1-15-6-7-18(13-25-15)17-8-9-21-19(12-17)24(31)28-22-5-3-4-20(27-22)23-29-26-14-30(23)16(2)10-11-32-21;1-12(25-11-22-24-18(25)15-4-3-5-17(21)23-15)8-9-28-16-7-6-13(20)10-14(16)19(26)27-2;1-11(7-8-27-15-6-5-12(19)9-13(15)18(25)26)24-10-21-23-17(24)14-3-2-4-16(20)22-14;1-11-7-8-26-15-6-5-12(19)9-13(15)18(25)22-16-4-2-3-14(21-16)17-23-20-10-24(11)17;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;1-8(5-6-17)16-7-13-15-11(16)9-3-2-4-10(12)14-9;1-12-8(11)6-4-5(9)2-3-7(6)10;1-5-2-3-6(4-8-5)7(9)10;1-4(5)2-3-6;1-5(2,3)4/h3-9,12-14,16H,10-11H2,1-2H3,(H,27,28,31);3-7,10-12H,8-9H2,1-2H3,(H2,21,23);2-6,9-11H,7-8H2,1H3,(H2,20,22)(H,25,26);2-6,9-11H,7-8H2,1H3,(H,21,22,25);5-7,9-10H,8H2,1-4H3;2-4,7-8,17H,5-6H2,1H3,(H2,12,14);2-4,10H,1H3;2-4,9-10H,1H3;4,6H,2-3,5H2,1H3;/b;;;;14-9+,15-10?
• InChIKey: LGPOHDLWMOROTE-VHAIJJNTSA-N
• XLogP: 19.77
• TPSA: 712.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 47
• Rotatable Bonds: 29
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3012.39
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride?

The IUPAC name of 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride (CID 159345020) is 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride.

What is the SMILES notation for 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride?

The canonical SMILES for 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride is CC(CCO)n1cnnc1-c1cccc(N)n1.CC(CCOc1ccc(I)cc1C(=O)O)n1cnnc1-c1cccc(N)n1.CC(N)CCO.CC1CCOc2ccc(I)cc2C(=O)Nc2cccc(n2)-c2nncn21.CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OCCC(C)n1cnnc1-c1cccc(N)n1.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2C(C)CCO3)cn1.Cc1ccc(B(O)O)cn1.O=P(Cl)(Cl)Cl.

What is the InChIKey of 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride?

The InChIKey is LGPOHDLWMOROTE-VHAIJJNTSA-N. The full InChI is InChI=1S/C24H22N6O2.C19H20IN5O3.C18H18IN5O3.C18H16IN5O2.C13H19N5O.C11H15N5O.C8H7IO3.C6H8BNO2.C4H11NO.Cl3OP/c1-15-6-7-18(13-25-15)17-8-9-21-19(12-17)24(31)28-22-5-3-4-20(27-22)23-29-26-14-30(23)16(2)10-11-32-21;1-12(25-11-22-24-18(25)15-4-3-5-17(21)23-15)8-9-28-16-7-6-13(20)10-14(16)19(26)27-2;1-11(7-8-27-15-6-5-12(19)9-13(15)18(25)26)24-10-21-23-17(24)14-3-2-4-16(20)22-14;1-11-7-8-26-15-6-5-12(19)9-13(15)18(25)22-16-4-2-3-14(21-16)17-23-20-10-24(11)17;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;1-8(5-6-17)16-7-13-15-11(16)9-3-2-4-10(12)14-9;1-12-8(11)6-4-5(9)2-3-7(6)10;1-5-2-3-6(4-8-5)7(9)10;1-4(5)2-3-6;1-5(2,3)4/h3-9,12-14,16H,10-11H2,1-2H3,(H,27,28,31);3-7,10-12H,8-9H2,1-2H3,(H2,21,23);2-6,9-11H,7-8H2,1H3,(H2,20,22)(H,25,26);2-6,9-11H,7-8H2,1H3,(H,21,22,25);5-7,9-10H,8H2,1-4H3;2-4,7-8,17H,5-6H2,1H3,(H2,12,14);2-4,10H,1H3;2-4,9-10H,1H3;4,6H,2-3,5H2,1H3;/b;;;;14-9+,15-10?;;;;;.

What are the key properties of 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride?

3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride has a molecular weight of 3012.39 g/mol, XLogP of 19.77, 29 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobutan-1-ol;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoic acid;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;14-iodo-7-methyl-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]butoxy]-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;7-methyl-14-(6-methyl-3-pyridinyl)-10-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-17-one;(6-methyl-3-pyridinyl)boronic acid;phosphoryl trichloride is sourced from PubChem (CID 159345020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).