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

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).