C72H97ClN18O15 — CID 159042099
hydrazine;methane;2-[(Z)-2-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;hydrate (PubChem CID 159042099) has the molecular formula C72H97ClN18O15 and a molecular weight of 1490.13 g/mol. Its IUPAC name is hydrazine;methane;2-[(Z)-2-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;hydrate.
| Compound Name | hydrazine;methane;2-[(Z)-2-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;hydrate |
|---|---|
| PubChem CID | 159042099 |
| Molecular Formula | C72H97ClN18O15 |
| Molecular Weight | 1490.13 g/mol |
| Exact Mass | 1488.71 |
| IUPAC Name | hydrazine;methane;2-[(Z)-2-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;2-methylpropoxycarbonyl (Z)-3-[3-(3-methyl-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;2-methylpropyl carbonochloridate;hydrate |
| SMILES | C.CC(C)COC(=O)Cl.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)O)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\C(=O)OC(=O)OCC(C)C)n2)c1.Cc1cc(OC(C)C)cc(-c2ncn(/C=C\c3nnco3)n2)c1.NN.O |
| InChI | InChI=1S/C20H25N3O5.C16H17N5O2.C15H19N5O2.C15H17N3O3.C5H9ClO2.CH4.H4N2.H2O/c1-13(2)11-26-20(25)28-18(24)6-7-23-12-21-19(22-23)16-8-15(5)9-17(10-16)27-14(3)4;1-11(2)23-14-7-12(3)6-13(8-14)16-17-9-21(20-16)5-4-15-19-18-10-22-15;1-10(2)22-13-7-11(3)6-12(8-13)15-17-9-20(19-15)5-4-14(21)18-16;1-10(2)21-13-7-11(3)6-12(8-13)15-16-9-18(17-15)5-4-14(19)20;1-4(2)3-8-5(6)7;;1-2;/h6-10,12-14H,11H2,1-5H3;4-11H,1-3H3;4-10H,16H2,1-3H3,(H,18,21);4-10H,1-3H3,(H,19,20);4H,3H2,1-2H3;1H4;1-2H2;1H2/b7-6-;3*5-4-;;;; |
| InChIKey | LGTSFSBYJORKQG-FZSHVQFXSA-N |
| XLogP | 11.64 |
| TPSA | 453.54 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 106 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1490.13 |
| LogP ≤ 5 | 11.64 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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