Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide
C106H111Cl4I7KN18O21PS7 — CID 159499279
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACpotassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide
SMILESC.CN(C)C(=S)Cl.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OC(=S)N(C)C.COC(=O)c1cc(I)ccc1S.COC(=O)c1cc(I)ccc1SC(=O)N(C)C.COC(=O)c1cc(I)ccc1SCCCn1cnnc1-c1cccc(N)n1.Nc1cccc(-c2nncn2CCCO)n1.Nc1cccc(-c2nncn2CCCSc2ccc(I)cc2C(=O)O)n1.O=C(O)c1cc(I)ccc1S.O=P(Cl)(Cl)Cl.[K+].[OH-].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H18IN5O2S.C17H16IN5O2S.C12H10O.2C11H12INO3S.C10H13N5O.C8H7IO3.C8H7IO2S.C7H5IO2S.C3H6ClNS.CH4.Cl3OP.K.H2O/c1-26-18(25)13-10-12(19)6-7-15(13)27-9-3-8-24-11-21-23-17(24)14-4-2-5-16(20)22-14;18-11-5-6-14(12(9-11)17(24)25)26-8-2-7-23-10-20-22-16(23)13-3-1-4-15(19)21-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-13(2)11(15)17-9-5-4-7(12)6-8(9)10(14)16-3;1-13(2)11(17)16-9-5-4-7(12)6-8(9)10(14)15-3;11-9-4-1-3-8(13-9)10-14-12-7-15(10)5-2-6-16;1-12-8(11)6-4-5(9)2-3-7(6)10;1-11-8(10)6-4-5(9)2-3-7(6)12;8-4-1-2-6(11)5(3-4)7(9)10;1-5(2)3(4)6;;1-5(2,3)4;;/h2,4-7,10-11H,3,8-9H2,1H3,(H2,20,22);1,3-6,9-10H,2,7-8H2,(H2,19,21)(H,24,25);1-10H;2*4-6H,1-3H3;1,3-4,7,16H,2,5-6H2,(H2,11,13);2-4,10H,1H3;2-4,12H,1H3;1-3,11H,(H,9,10);1-2H3;1H4;;;1H2/q;;;;;;;;;;;;+1;/p-1
InChIKeyLZEHWYQSVOESGP-UHFFFAOYSA-M
MW3297.84 g/mol
LogP23.62
Rot. Bonds27
About Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide
Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide (PubChem CID 159499279) has the molecular formula C106H111Cl4I7KN18O21PS7 and a molecular weight of 3297.84 g/mol. Its IUPAC name is potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide.
Molecular Properties
| Compound Name | Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide |
|---|---|
| PubChem CID | 159499279 |
| Molecular Formula | C106H111Cl4I7KN18O21PS7 |
| Molecular Weight | 3297.84 g/mol |
| Exact Mass | 3293.77 |
| IUPAC Name | potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide |
| SMILES | C.CN(C)C(=S)Cl.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OC(=S)N(C)C.COC(=O)c1cc(I)ccc1S.COC(=O)c1cc(I)ccc1SC(=O)N(C)C.COC(=O)c1cc(I)ccc1SCCCn1cnnc1-c1cccc(N)n1.Nc1cccc(-c2nncn2CCCO)n1.Nc1cccc(-c2nncn2CCCSc2ccc(I)cc2C(=O)O)n1.O=C(O)c1cc(I)ccc1S.O=P(Cl)(Cl)Cl.[K+].[OH-].c1ccc(Oc2ccccc2)cc1 |
| InChI | InChI=1S/C18H18IN5O2S.C17H16IN5O2S.C12H10O.2C11H12INO3S.C10H13N5O.C8H7IO3.C8H7IO2S.C7H5IO2S.C3H6ClNS.CH4.Cl3OP.K.H2O/c1-26-18(25)13-10-12(19)6-7-15(13)27-9-3-8-24-11-21-23-17(24)14-4-2-5-16(20)22-14;18-11-5-6-14(12(9-11)17(24)25)26-8-2-7-23-10-20-22-16(23)13-3-1-4-15(19)21-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-13(2)11(15)17-9-5-4-7(12)6-8(9)10(14)16-3;1-13(2)11(17)16-9-5-4-7(12)6-8(9)10(14)15-3;11-9-4-1-3-8(13-9)10-14-12-7-15(10)5-2-6-16;1-12-8(11)6-4-5(9)2-3-7(6)10;1-11-8(10)6-4-5(9)2-3-7(6)12;8-4-1-2-6(11)5(3-4)7(9)10;1-5(2)3(4)6;;1-5(2,3)4;;/h2,4-7,10-11H,3,8-9H2,1H3,(H2,20,22);1,3-6,9-10H,2,7-8H2,(H2,19,21)(H,24,25);1-10H;2*4-6H,1-3H3;1,3-4,7,16H,2,5-6H2,(H2,11,13);2-4,10H,1H3;2-4,12H,1H3;1-3,11H,(H,9,10);1-2H3;1H4;;;1H2/q;;;;;;;;;;;;+1;/p-1 |
| InChIKey | LZEHWYQSVOESGP-UHFFFAOYSA-M |
| XLogP | 23.62 |
| TPSA | 547.74 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 165 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3297.84 |
| LogP ≤ 5 | 23.62 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 41 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide?
The IUPAC name of Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide (CID 159499279) is potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide.
What is the SMILES notation for Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide?
The canonical SMILES for Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide is C.CN(C)C(=S)Cl.COC(=O)c1cc(I)ccc1O.COC(=O)c1cc(I)ccc1OC(=S)N(C)C.COC(=O)c1cc(I)ccc1S.COC(=O)c1cc(I)ccc1SC(=O)N(C)C.COC(=O)c1cc(I)ccc1SCCCn1cnnc1-c1cccc(N)n1.Nc1cccc(-c2nncn2CCCO)n1.Nc1cccc(-c2nncn2CCCSc2ccc(I)cc2C(=O)O)n1.O=C(O)c1cc(I)ccc1S.O=P(Cl)(Cl)Cl.[K+].[OH-].c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide?
The InChIKey is LZEHWYQSVOESGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18IN5O2S.C17H16IN5O2S.C12H10O.2C11H12INO3S.C10H13N5O.C8H7IO3.C8H7IO2S.C7H5IO2S.C3H6ClNS.CH4.Cl3OP.K.H2O/c1-26-18(25)13-10-12(19)6-7-15(13)27-9-3-8-24-11-21-23-17(24)14-4-2-5-16(20)22-14;18-11-5-6-14(12(9-11)17(24)25)26-8-2-7-23-10-20-22-16(23)13-3-1-4-15(19)21-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-13(2)11(15)17-9-5-4-7(12)6-8(9)10(14)16-3;1-13(2)11(17)16-9-5-4-7(12)6-8(9)10(14)15-3;11-9-4-1-3-8(13-9)10-14-12-7-15(10)5-2-6-16;1-12-8(11)6-4-5(9)2-3-7(6)10;1-11-8(10)6-4-5(9)2-3-7(6)12;8-4-1-2-6(11)5(3-4)7(9)10;1-5(2)3(4)6;;1-5(2,3)4;;/h2,4-7,10-11H,3,8-9H2,1H3,(H2,20,22);1,3-6,9-10H,2,7-8H2,(H2,19,21)(H,24,25);1-10H;2*4-6H,1-3H3;1,3-4,7,16H,2,5-6H2,(H2,11,13);2-4,10H,1H3;2-4,12H,1H3;1-3,11H,(H,9,10);1-2H3;1H4;;;1H2/q;;;;;;;;;;;;+1;/p-1.
What are the key properties of Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide?
Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide has a molecular weight of 3297.84 g/mol, XLogP of 23.62, 27 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for Potassium;3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propan-1-ol;2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoic acid;N,N-dimethylcarbamothioyl chloride;5-iodo-2-sulfanylbenzoic acid;methane;methyl 2-[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]propylsulfanyl]-5-iodobenzoate;methyl 2-(dimethylcarbamothioyloxy)-5-iodobenzoate;methyl 2-(dimethylcarbamoylsulfanyl)-5-iodobenzoate;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-sulfanylbenzoate;phenoxybenzene;phosphoryl trichloride;hydroxide is sourced from PubChem (CID 159499279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159499279 — identifiers, structure, computed properties (public domain)
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