C90H96N46O2S2 — CID 160505651
5-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(1H-indol-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine (PubChem CID 160505651) has the molecular formula C90H96N46O2S2 and a molecular weight of 1918.21 g/mol. Its IUPAC name is 5-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(1H-indol-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine.
| Compound Name | 5-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(1H-indol-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine |
|---|---|
| PubChem CID | 160505651 |
| Molecular Formula | C90H96N46O2S2 |
| Molecular Weight | 1918.21 g/mol |
| Exact Mass | 1916.83 |
| IUPAC Name | 5-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(furan-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-[2-(1H-indol-3-yl)ethyl]triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(1H-indol-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine;5-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine |
| SMILES | Nc1ncc(Cc2cn(CCc3c[nH]c4ccccc34)nn2)[nH]1.Nc1ncc(Cc2cn(CCc3ccsc3)nn2)[nH]1.Nc1ncc(Cc2cn(Cc3c[nH]c4ccccc34)nn2)[nH]1.Nc1ncc(Cc2cn(Cc3ccco3)nn2)[nH]1.Nc1ncc(Cc2cn(Cc3ccoc3)nn2)[nH]1.Nc1ncc(Cc2cn(Cc3ccsc3)nn2)[nH]1.Nc1ncc(Cc2cn(Cc3nc4ccccc4[nH]3)nn2)[nH]1 |
| InChI | InChI=1S/C16H17N7.C15H15N7.C14H14N8.C12H14N6S.2C11H12N6O.C11H12N6S/c17-16-19-9-12(20-16)7-13-10-23(22-21-13)6-5-11-8-18-15-4-2-1-3-14(11)15;16-15-18-7-11(19-15)5-12-9-22(21-20-12)8-10-6-17-14-4-2-1-3-13(10)14;15-14-16-6-9(17-14)5-10-7-22(21-20-10)8-13-18-11-3-1-2-4-12(11)19-13;13-12-14-6-10(15-12)5-11-7-18(17-16-11)3-1-9-2-4-19-8-9;12-11-13-4-9(14-11)3-10-6-17(16-15-10)5-8-1-2-18-7-8;12-11-13-5-8(14-11)4-9-6-17(16-15-9)7-10-2-1-3-18-10;12-11-13-4-9(14-11)3-10-6-17(16-15-10)5-8-1-2-18-7-8/h1-4,8-10,18H,5-7H2,(H3,17,19,20);1-4,6-7,9,17H,5,8H2,(H3,16,18,19);1-4,6-7H,5,8H2,(H,18,19)(H3,15,16,17);2,4,6-8H,1,3,5H2,(H3,13,14,15);1-2,4,6-7H,3,5H2,(H3,12,13,14);1-3,5-6H,4,7H2,(H3,12,13,14);1-2,4,6-7H,3,5H2,(H3,12,13,14) |
| InChIKey | QSJCFFAUGOYCQP-UHFFFAOYSA-N |
| XLogP | 9.09 |
| TPSA | 684.41 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1918.21 |
| LogP ≤ 5 | 9.09 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 40 |