C131H136F2N40O14 — CID 160512794
3-[1-(cyclopropylmethyl)triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;3-[1-[(2,2-difluorocyclopropyl)methyl]triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;3-[1-(furan-2-ylmethyl)triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;1-(1H-indazol-3-yl)-3-[1-[(2-methyloxiran-2-yl)methyl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-[1-(oxiran-2-yl)ethyl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-[2-(oxiran-2-yl)propan-2-yl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-(oxolan-2-ylmethyl)triazol-4-yl]propan-1-one (PubChem CID 160512794) has the molecular formula C131H136F2N40O14 and a molecular weight of 2532.79 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;3-[1-[(2,2-difluorocyclopropyl)methyl]triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;3-[1-(furan-2-ylmethyl)triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;1-(1H-indazol-3-yl)-3-[1-[(2-methyloxiran-2-yl)methyl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-[1-(oxiran-2-yl)ethyl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-[2-(oxiran-2-yl)propan-2-yl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-(oxolan-2-ylmethyl)triazol-4-yl]propan-1-one.
| Compound Name | 3-[1-(cyclopropylmethyl)triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;3-[1-[(2,2-difluorocyclopropyl)methyl]triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;3-[1-(furan-2-ylmethyl)triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;1-(1H-indazol-3-yl)-3-[1-[(2-methyloxiran-2-yl)methyl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-[1-(oxiran-2-yl)ethyl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-[2-(oxiran-2-yl)propan-2-yl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-(oxolan-2-ylmethyl)triazol-4-yl]propan-1-one |
|---|---|
| PubChem CID | 160512794 |
| Molecular Formula | C131H136F2N40O14 |
| Molecular Weight | 2532.79 g/mol |
| Exact Mass | 2531.11 |
| IUPAC Name | 3-[1-(cyclopropylmethyl)triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;3-[1-[(2,2-difluorocyclopropyl)methyl]triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;3-[1-(furan-2-ylmethyl)triazol-4-yl]-1-(1H-indazol-3-yl)propan-1-one;1-(1H-indazol-3-yl)-3-[1-[(2-methyloxiran-2-yl)methyl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-(oxetan-2-ylmethyl)triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-[1-(oxiran-2-yl)ethyl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-[2-(oxiran-2-yl)propan-2-yl]triazol-4-yl]propan-1-one;1-(1H-indazol-3-yl)-3-[1-(oxolan-2-ylmethyl)triazol-4-yl]propan-1-one |
| SMILES | CC(C)(C1CO1)n1cc(CCC(=O)c2n[nH]c3ccccc23)nn1.CC(C1CO1)n1cc(CCC(=O)c2n[nH]c3ccccc23)nn1.CC1(Cn2cc(CCC(=O)c3n[nH]c4ccccc34)nn2)CO1.O=C(CCc1cn(CC2CC2(F)F)nn1)c1n[nH]c2ccccc12.O=C(CCc1cn(CC2CC2)nn1)c1n[nH]c2ccccc12.O=C(CCc1cn(CC2CCCO2)nn1)c1n[nH]c2ccccc12.O=C(CCc1cn(CC2CCO2)nn1)c1n[nH]c2ccccc12.O=C(CCc1cn(Cc2ccco2)nn1)c1n[nH]c2ccccc12 |
| InChI | InChI=1S/2C17H19N5O2.C17H15N5O2.C16H15F2N5O.3C16H17N5O2.C16H17N5O/c1-17(2,15-10-24-15)22-9-11(18-21-22)7-8-14(23)16-12-5-3-4-6-13(12)19-20-16;2*23-16(17-14-5-1-2-6-15(14)19-20-17)8-7-12-10-22(21-18-12)11-13-4-3-9-24-13;17-16(18)7-10(16)8-23-9-11(19-22-23)5-6-14(24)15-12-3-1-2-4-13(12)20-21-15;1-16(10-23-16)9-21-8-11(17-20-21)6-7-14(22)15-12-4-2-3-5-13(12)18-19-15;1-10(15-9-23-15)21-8-11(17-20-21)6-7-14(22)16-12-4-2-3-5-13(12)18-19-16;22-15(16-13-3-1-2-4-14(13)18-19-16)6-5-11-9-21(20-17-11)10-12-7-8-23-12;22-15(16-13-3-1-2-4-14(13)18-19-16)8-7-12-10-21(20-17-12)9-11-5-6-11/h3-6,9,15H,7-8,10H2,1-2H3,(H,19,20);1-2,5-6,10,13H,3-4,7-9,11H2,(H,19,20);1-6,9-10H,7-8,11H2,(H,19,20);1-4,9-10H,5-8H2,(H,20,21);2-5,8H,6-7,9-10H2,1H3,(H,18,19);2-5,8,10,15H,6-7,9H2,1H3,(H,18,19);1-4,9,12H,5-8,10H2,(H,18,19);1-4,10-11H,5-9H2,(H,18,19) |
| InChIKey | QTGPNQTXUNGLBY-UHFFFAOYSA-N |
| XLogP | 17.32 |
| TPSA | 680.87 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 187 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2532.79 |
| LogP ≤ 5 | 17.32 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 46 |
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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