2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
C114H114N30O10S8 — CID 157257636
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(=O)n1c(SCC(=O)Nc2ccccc2)nnc1-c1ccnc(C)c1.CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc[nH]c(=O)c1.CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc[nH]c(=S)c1.CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccnc(SC)c1.Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2C(=O)OC(C)(C)C)ccn1.Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)ccn1
InChIInChI=1S/C23H21N5OS.C21H23N5O3S.C18H17N5O2S.C18H19N5OS2.C17H17N5O2S.C17H17N5OS2/c1-17-14-19(12-13-24-17)22-26-27-23(28(22)15-18-8-4-2-5-9-18)30-16-21(29)25-20-10-6-3-7-11-20;1-14-12-15(10-11-22-14)18-24-25-19(26(18)20(28)29-21(2,3)4)30-13-17(27)23-16-8-6-5-7-9-16;1-12-10-14(8-9-19-12)17-21-22-18(23(17)13(2)24)26-11-16(25)20-15-6-4-3-5-7-15;1-3-23-17(13-9-10-19-16(11-13)25-2)21-22-18(23)26-12-15(24)20-14-7-5-4-6-8-14;1-2-22-16(12-8-9-18-14(23)10-12)20-21-17(22)25-11-15(24)19-13-6-4-3-5-7-13;1-2-22-16(12-8-9-18-15(24)10-12)20-21-17(22)25-11-14(23)19-13-6-4-3-5-7-13/h2-14H,15-16H2,1H3,(H,25,29);5-12H,13H2,1-4H3,(H,23,27);3-10H,11H2,1-2H3,(H,20,25);4-11H,3,12H2,1-2H3,(H,20,24);3-10H,2,11H2,1H3,(H,18,23)(H,19,24);3-10H,2,11H2,1H3,(H,18,24)(H,19,23)
InChIKeyAXBQSYAPPGYZTQ-UHFFFAOYSA-N
MW2320.90 g/mol
LogP21.58
Rot. Bonds36
About 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 157257636) has the molecular formula C114H114N30O10S8 and a molecular weight of 2320.90 g/mol. Its IUPAC name is 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
Molecular Properties
| Compound Name | 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide |
|---|---|
| PubChem CID | 157257636 |
| Molecular Formula | C114H114N30O10S8 |
| Molecular Weight | 2320.90 g/mol |
| Exact Mass | 2318.71 |
| IUPAC Name | 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide |
| SMILES | CC(=O)n1c(SCC(=O)Nc2ccccc2)nnc1-c1ccnc(C)c1.CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc[nH]c(=O)c1.CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc[nH]c(=S)c1.CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccnc(SC)c1.Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2C(=O)OC(C)(C)C)ccn1.Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)ccn1 |
| InChI | InChI=1S/C23H21N5OS.C21H23N5O3S.C18H17N5O2S.C18H19N5OS2.C17H17N5O2S.C17H17N5OS2/c1-17-14-19(12-13-24-17)22-26-27-23(28(22)15-18-8-4-2-5-9-18)30-16-21(29)25-20-10-6-3-7-11-20;1-14-12-15(10-11-22-14)18-24-25-19(26(18)20(28)29-21(2,3)4)30-13-17(27)23-16-8-6-5-7-9-16;1-12-10-14(8-9-19-12)17-21-22-18(23(17)13(2)24)26-11-16(25)20-15-6-4-3-5-7-15;1-3-23-17(13-9-10-19-16(11-13)25-2)21-22-18(23)26-12-15(24)20-14-7-5-4-6-8-14;1-2-22-16(12-8-9-18-14(23)10-12)20-21-17(22)25-11-15(24)19-13-6-4-3-5-7-13;1-2-22-16(12-8-9-18-15(24)10-12)20-21-17(22)25-11-14(23)19-13-6-4-3-5-7-13/h2-14H,15-16H2,1H3,(H,25,29);5-12H,13H2,1-4H3,(H,23,27);3-10H,11H2,1-2H3,(H,20,25);4-11H,3,12H2,1-2H3,(H,20,24);3-10H,2,11H2,1H3,(H,18,23)(H,19,24);3-10H,2,11H2,1H3,(H,18,24)(H,19,23) |
| InChIKey | AXBQSYAPPGYZTQ-UHFFFAOYSA-N |
| XLogP | 21.58 |
| TPSA | 502.44 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2320.90 |
| LogP ≤ 5 | 21.58 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 40 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 157257636) is 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CC(=O)n1c(SCC(=O)Nc2ccccc2)nnc1-c1ccnc(C)c1.CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc[nH]c(=O)c1.CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cc[nH]c(=S)c1.CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccnc(SC)c1.Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2C(=O)OC(C)(C)C)ccn1.Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2Cc2ccccc2)ccn1.
What is the InChIKey of 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is AXBQSYAPPGYZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS.C21H23N5O3S.C18H17N5O2S.C18H19N5OS2.C17H17N5O2S.C17H17N5OS2/c1-17-14-19(12-13-24-17)22-26-27-23(28(22)15-18-8-4-2-5-9-18)30-16-21(29)25-20-10-6-3-7-11-20;1-14-12-15(10-11-22-14)18-24-25-19(26(18)20(28)29-21(2,3)4)30-13-17(27)23-16-8-6-5-7-9-16;1-12-10-14(8-9-19-12)17-21-22-18(23(17)13(2)24)26-11-16(25)20-15-6-4-3-5-7-15;1-3-23-17(13-9-10-19-16(11-13)25-2)21-22-18(23)26-12-15(24)20-14-7-5-4-6-8-14;1-2-22-16(12-8-9-18-14(23)10-12)20-21-17(22)25-11-15(24)19-13-6-4-3-5-7-13;1-2-22-16(12-8-9-18-15(24)10-12)20-21-17(22)25-11-14(23)19-13-6-4-3-5-7-13/h2-14H,15-16H2,1H3,(H,25,29);5-12H,13H2,1-4H3,(H,23,27);3-10H,11H2,1-2H3,(H,20,25);4-11H,3,12H2,1-2H3,(H,20,24);3-10H,2,11H2,1H3,(H,18,23)(H,19,24);3-10H,2,11H2,1H3,(H,18,24)(H,19,23).
What are the key properties of 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 2320.90 g/mol, XLogP of 21.58, 36 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-acetyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-benzyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;tert-butyl 3-(2-anilino-2-oxoethyl)sulfanyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazole-4-carboxylate;2-[[4-ethyl-5-(2-methylsulfanyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-oxo-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide;2-[[4-ethyl-5-(2-sulfanylidene-1H-pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 157257636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157257636 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.