4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
C76H85N35O10S5 — CID 159823663
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESCCCCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC(CCO)c2ccccc2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNCC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCc2ccccc2)ncn1
InChIInChI=1S/C21H23N9O3S.C19H19N9O2S.C19H21N7O3S2.C17H22N10O2S/c22-20-28-21(26-15-6-8-16(9-7-15)34(23,32)33)29-30(20)19-12-18(24-13-25-19)27-17(10-11-31)14-4-2-1-3-5-14;20-18-26-19(25-14-6-8-15(9-7-14)31(21,29)30)27-28(18)17-10-16(23-12-24-17)22-11-13-4-2-1-3-5-13;1-2-3-10-29-13-6-9-15-16(11-13)30-19(23-15)26-17(20)24-18(25-26)22-12-4-7-14(8-5-12)31(21,27)28;18-16-25-17(24-11-1-3-13(4-2-11)30(19,28)29)26-27(16)15-9-14(21-10-22-15)23-12-5-7-20-8-6-12/h1-9,12-13,17,31H,10-11H2,(H2,23,32,33)(H,24,25,27)(H3,22,26,28,29);1-10,12H,11H2,(H2,21,29,30)(H,22,23,24)(H3,20,25,26,27);4-9,11H,2-3,10H2,1H3,(H2,21,27,28)(H3,20,22,24,25);1-4,9-10,12,20H,5-8H2,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26)
InChIKeyNMOBLRJSSAZNFX-UHFFFAOYSA-N
MW1809.09 g/mol
LogP6.43
Rot. Bonds30
About 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 159823663) has the molecular formula C76H85N35O10S5 and a molecular weight of 1809.09 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide |
|---|---|
| PubChem CID | 159823663 |
| Molecular Formula | C76H85N35O10S5 |
| Molecular Weight | 1809.09 g/mol |
| Exact Mass | 1807.58 |
| IUPAC Name | 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide |
| SMILES | CCCCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC(CCO)c2ccccc2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNCC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCc2ccccc2)ncn1 |
| InChI | InChI=1S/C21H23N9O3S.C19H19N9O2S.C19H21N7O3S2.C17H22N10O2S/c22-20-28-21(26-15-6-8-16(9-7-15)34(23,32)33)29-30(20)19-12-18(24-13-25-19)27-17(10-11-31)14-4-2-1-3-5-14;20-18-26-19(25-14-6-8-15(9-7-14)31(21,29)30)27-28(18)17-10-16(23-12-24-17)22-11-13-4-2-1-3-5-13;1-2-3-10-29-13-6-9-15-16(11-13)30-19(23-15)26-17(20)24-18(25-26)22-12-4-7-14(8-5-12)31(21,27)28;18-16-25-17(24-11-1-3-13(4-2-11)30(19,28)29)26-27(16)15-9-14(21-10-22-15)23-12-5-7-20-8-6-12/h1-9,12-13,17,31H,10-11H2,(H2,23,32,33)(H,24,25,27)(H3,22,26,28,29);1-10,12H,11H2,(H2,21,29,30)(H,22,23,24)(H3,20,25,26,27);4-9,11H,2-3,10H2,1H3,(H2,21,27,28)(H3,20,22,24,25);1-4,9-10,12,20H,5-8H2,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26) |
| InChIKey | NMOBLRJSSAZNFX-UHFFFAOYSA-N |
| XLogP | 6.43 |
| TPSA | 683.49 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1809.09 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 42 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 159823663) is 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CCCCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC(CCO)c2ccccc2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNCC2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NCc2ccccc2)ncn1.
What is the InChIKey of 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is NMOBLRJSSAZNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O3S.C19H19N9O2S.C19H21N7O3S2.C17H22N10O2S/c22-20-28-21(26-15-6-8-16(9-7-15)34(23,32)33)29-30(20)19-12-18(24-13-25-19)27-17(10-11-31)14-4-2-1-3-5-14;20-18-26-19(25-14-6-8-15(9-7-14)31(21,29)30)27-28(18)17-10-16(23-12-24-17)22-11-13-4-2-1-3-5-13;1-2-3-10-29-13-6-9-15-16(11-13)30-19(23-15)26-17(20)24-18(25-26)22-12-4-7-14(8-5-12)31(21,27)28;18-16-25-17(24-11-1-3-13(4-2-11)30(19,28)29)26-27(16)15-9-14(21-10-22-15)23-12-5-7-20-8-6-12/h1-9,12-13,17,31H,10-11H2,(H2,23,32,33)(H,24,25,27)(H3,22,26,28,29);1-10,12H,11H2,(H2,21,29,30)(H,22,23,24)(H3,20,25,26,27);4-9,11H,2-3,10H2,1H3,(H2,21,27,28)(H3,20,22,24,25);1-4,9-10,12,20H,5-8H2,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26).
What are the key properties of 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1809.09 g/mol, XLogP of 6.43, 30 rotatable bonds, 17 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-(benzylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(6-butoxy-1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 159823663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159823663 — identifiers, structure, computed properties (public domain)
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