4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide
C126H85BrF16N30O15 — CID 159218553
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)cc1C(F)(F)F.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1ccc(Br)cc1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1ccc(F)c(C(F)(F)F)c1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1ccc(OC(F)(F)F)cc1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1cccc(C(F)(F)F)c1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H16F3N5O3.C21H13F4N5O2.2C21H14F3N5O3.C21H14F3N5O2.C20H14BrN5O2/c1-32-18-9-6-14(11-17(18)22(23,24)25)20(31)28-21-27-19(29-30-21)13-4-7-15(8-5-13)33-16-3-2-10-26-12-16;22-17-8-5-13(10-16(17)21(23,24)25)19(31)28-20-27-18(29-30-20)12-3-6-14(7-4-12)32-15-2-1-9-26-11-15;22-21(23,24)32-16-4-1-3-14(11-16)19(30)27-20-26-18(28-29-20)13-6-8-15(9-7-13)31-17-5-2-10-25-12-17;22-21(23,24)32-16-9-5-14(6-10-16)19(30)27-20-26-18(28-29-20)13-3-7-15(8-4-13)31-17-2-1-11-25-12-17;22-21(23,24)15-4-1-3-14(11-15)19(30)27-20-26-18(28-29-20)13-6-8-16(9-7-13)31-17-5-2-10-25-12-17;21-15-7-3-14(4-8-15)19(27)24-20-23-18(25-26-20)13-5-9-16(10-6-13)28-17-2-1-11-22-12-17/h2-12H,1H3,(H2,27,28,29,30,31);1-11H,(H2,27,28,29,30,31);2*1-12H,(H2,26,27,28,29,30);1-12H,(H2,26,27,28,29,30);1-12H,(H2,23,24,25,26,27)
InChIKeyKRJUJRWAKHQCND-UHFFFAOYSA-N
MW2643.13 g/mol
LogP29.23
Rot. Bonds33
About 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide
4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 159218553) has the molecular formula C126H85BrF16N30O15 and a molecular weight of 2643.13 g/mol. Its IUPAC name is 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide |
|---|---|
| PubChem CID | 159218553 |
| Molecular Formula | C126H85BrF16N30O15 |
| Molecular Weight | 2643.13 g/mol |
| Exact Mass | 2640.57 |
| IUPAC Name | 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide |
| SMILES | COc1ccc(C(=O)Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)cc1C(F)(F)F.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1ccc(Br)cc1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1ccc(F)c(C(F)(F)F)c1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1ccc(OC(F)(F)F)cc1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1cccc(C(F)(F)F)c1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1cccc(OC(F)(F)F)c1 |
| InChI | InChI=1S/C22H16F3N5O3.C21H13F4N5O2.2C21H14F3N5O3.C21H14F3N5O2.C20H14BrN5O2/c1-32-18-9-6-14(11-17(18)22(23,24)25)20(31)28-21-27-19(29-30-21)13-4-7-15(8-5-13)33-16-3-2-10-26-12-16;22-17-8-5-13(10-16(17)21(23,24)25)19(31)28-20-27-18(29-30-20)12-3-6-14(7-4-12)32-15-2-1-9-26-11-15;22-21(23,24)32-16-4-1-3-14(11-16)19(30)27-20-26-18(28-29-20)13-6-8-15(9-7-13)31-17-5-2-10-25-12-17;22-21(23,24)32-16-9-5-14(6-10-16)19(30)27-20-26-18(28-29-20)13-3-7-15(8-4-13)31-17-2-1-11-25-12-17;22-21(23,24)15-4-1-3-14(11-15)19(30)27-20-26-18(28-29-20)13-6-8-16(9-7-13)31-17-5-2-10-25-12-17;21-15-7-3-14(4-8-15)19(27)24-20-23-18(25-26-20)13-5-9-16(10-6-13)28-17-2-1-11-22-12-17/h2-12H,1H3,(H2,27,28,29,30,31);1-11H,(H2,27,28,29,30,31);2*1-12H,(H2,26,27,28,29,30);1-12H,(H2,26,27,28,29,30);1-12H,(H2,23,24,25,26,27) |
| InChIKey | KRJUJRWAKHQCND-UHFFFAOYSA-N |
| XLogP | 29.23 |
| TPSA | 584.43 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 188 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2643.13 |
| LogP ≤ 5 | 29.23 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide (CID 159218553) is 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)cc1C(F)(F)F.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1ccc(Br)cc1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1ccc(F)c(C(F)(F)F)c1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1ccc(OC(F)(F)F)cc1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1cccc(C(F)(F)F)c1.O=C(Nc1n[nH]c(-c2ccc(Oc3cccnc3)cc2)n1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is KRJUJRWAKHQCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3.C21H13F4N5O2.2C21H14F3N5O3.C21H14F3N5O2.C20H14BrN5O2/c1-32-18-9-6-14(11-17(18)22(23,24)25)20(31)28-21-27-19(29-30-21)13-4-7-15(8-5-13)33-16-3-2-10-26-12-16;22-17-8-5-13(10-16(17)21(23,24)25)19(31)28-20-27-18(29-30-20)12-3-6-14(7-4-12)32-15-2-1-9-26-11-15;22-21(23,24)32-16-4-1-3-14(11-16)19(30)27-20-26-18(28-29-20)13-6-8-15(9-7-13)31-17-5-2-10-25-12-17;22-21(23,24)32-16-9-5-14(6-10-16)19(30)27-20-26-18(28-29-20)13-3-7-15(8-4-13)31-17-2-1-11-25-12-17;22-21(23,24)15-4-1-3-14(11-15)19(30)27-20-26-18(28-29-20)13-6-8-16(9-7-13)31-17-5-2-10-25-12-17;21-15-7-3-14(4-8-15)19(27)24-20-23-18(25-26-20)13-5-9-16(10-6-13)28-17-2-1-11-22-12-17/h2-12H,1H3,(H2,27,28,29,30,31);1-11H,(H2,27,28,29,30,31);2*1-12H,(H2,26,27,28,29,30);1-12H,(H2,26,27,28,29,30);1-12H,(H2,23,24,25,26,27).
What are the key properties of 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide?
4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 2643.13 g/mol, XLogP of 29.23, 33 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]benzamide;4-fluoro-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;4-methoxy-N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide;N-[5-(4-pyridin-3-yloxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159218553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159218553 — identifiers, structure, computed properties (public domain)
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