5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine

C112H118BBr3N28O12 — CID 161164487

About 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine

5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 161164487) has the molecular formula C112H118BBr3N28O12 and a molecular weight of 2298.88 g/mol. Its IUPAC name is 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
• PubChem CID: 161164487
• Molecular Formula: C112H118BBr3N28O12
• Molecular Weight: 2298.88 g/mol
• Exact Mass: 2294.71
• IUPAC Name: 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
• SMILES: C=CCCOc1ccc(Br)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCCOc1ccc(Br)cc1C(=O)O.C=CCN.C=CCn1cnnc1-c1cccc(N)n1.CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.O=C1Nc2cccc(n2)-c2nncn2CC=CCCOc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CC=CCCOc2ccc(Br)cc21.OB(O)c1ccc(C2CC2)nc1
• InChI: InChI=1S/C27H24N6O2.C21H20BrN5O2.C19H16BrN5O2.C13H19N5O.C11H11BrO3.C10H11N5.C8H10BNO2.C3H7N/c34-27-21-15-19(20-9-11-22(28-16-20)18-7-8-18)10-12-24(21)35-14-3-1-2-13-33-17-29-32-26(33)23-5-4-6-25(30-23)31-27;1-3-5-12-29-18-10-9-15(22)13-16(18)21(28)25-19-8-6-7-17(24-19)20-26-23-14-27(20)11-4-2;20-13-7-8-16-14(11-13)19(26)23-17-6-4-5-15(22-17)18-24-21-12-25(18)9-2-1-3-10-27-16;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;11-9(12)7-3-4-8(10-5-7)6-1-2-6;1-2-3-4/h1-2,4-6,9-12,15-18H,3,7-8,13-14H2,(H,30,31,34);3-4,6-10,13-14H,1-2,5,11-12H2,(H,24,25,28);1-2,4-8,11-12H,3,9-10H2,(H,22,23,26);5-7,9-10H,8H2,1-4H3;2,4-5,7H,1,3,6H2,(H,13,14);2-5,7H,1,6H2,(H2,11,13);3-6,11-12H,1-2H2;2H,1,3-4H2/b;;;14-9+,15-10?
• InChIKey: UQIOQYWKQJQEGT-KHDLPVIFSA-N
• XLogP: 18.12
• TPSA: 515.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2298.88
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?

The IUPAC name of 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 161164487) is 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine.

What is the SMILES notation for 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?

The canonical SMILES for 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine is C=CCCOc1ccc(Br)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCCOc1ccc(Br)cc1C(=O)O.C=CCN.C=CCn1cnnc1-c1cccc(N)n1.CN(C)C=Nc1cccc(C(=O)C/N=C/N(C)C)n1.O=C1Nc2cccc(n2)-c2nncn2CC=CCCOc2ccc(-c3ccc(C4CC4)nc3)cc21.O=C1Nc2cccc(n2)-c2nncn2CC=CCCOc2ccc(Br)cc21.OB(O)c1ccc(C2CC2)nc1.

What is the InChIKey of 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?

The InChIKey is UQIOQYWKQJQEGT-KHDLPVIFSA-N. The full InChI is InChI=1S/C27H24N6O2.C21H20BrN5O2.C19H16BrN5O2.C13H19N5O.C11H11BrO3.C10H11N5.C8H10BNO2.C3H7N/c34-27-21-15-19(20-9-11-22(28-16-20)18-7-8-18)10-12-24(21)35-14-3-1-2-13-33-17-29-32-26(33)23-5-4-6-25(30-23)31-27;1-3-5-12-29-18-10-9-15(22)13-16(18)21(28)25-19-8-6-7-17(24-19)20-26-23-14-27(20)11-4-2;20-13-7-8-16-14(11-13)19(26)23-17-6-4-5-15(22-17)18-24-21-12-25(18)9-2-1-3-10-27-16;1-17(2)9-14-8-12(19)11-6-5-7-13(16-11)15-10-18(3)4;1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;11-9(12)7-3-4-8(10-5-7)6-1-2-6;1-2-3-4/h1-2,4-6,9-12,15-18H,3,7-8,13-14H2,(H,30,31,34);3-4,6-10,13-14H,1-2,5,11-12H2,(H,24,25,28);1-2,4-8,11-12H,3,9-10H2,(H,22,23,26);5-7,9-10H,8H2,1-4H3;2,4-5,7H,1,3,6H2,(H,13,14);2-5,7H,1,6H2,(H2,11,13);3-6,11-12H,1-2H2;2H,1,3-4H2/b;;;14-9+,15-10?;;;;.

What are the key properties of 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?

5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 2298.88 g/mol, XLogP of 18.12, 28 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-but-3-enoxybenzoic acid;5-bromo-2-but-3-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;16-bromo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;(6-cyclopropyl-3-pyridinyl)boronic acid;16-(6-cyclopropyl-3-pyridinyl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;N'-[6-[2-(dimethylaminomethylideneamino)acetyl]-2-pyridinyl]-N,N-dimethylmethanimidamide;prop-2-en-1-amine;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 161164487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).