2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide

C114H107F8N29O11S6 — CID 159292547

About 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide

2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide (PubChem CID 159292547) has the molecular formula C114H107F8N29O11S6 and a molecular weight of 2403.69 g/mol. Its IUPAC name is 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide
• PubChem CID: 159292547
• Molecular Formula: C114H107F8N29O11S6
• Molecular Weight: 2403.69 g/mol
• Exact Mass: 2401.69
• IUPAC Name: 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide
• SMILES: CC(=O)n1c(SC(F)(F)C(=O)N(C)c2ccccc2)nnc1-c1ccccn1.CC(C)(C)OC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccccn1.CN(C(=O)C(F)(F)Sc1nnc(-c2ccccn2)n1C(=O)OC(C)(C)C)c1ccccc1.CN(C(=O)C(F)(F)Sc1nnc(-c2ccccn2)n1C)c1ccccc1.CN(C(=O)C1(Sc2nnc(-c3ccccn3)n2C)CCC1)c1ccccc1.O=C(Nc1ccccc1)C(F)(F)SC1=NN=C(c2ccccn2)C1
• InChI: InChI=1S/C22H23N5O3S.C21H21F2N5O3S.C20H21N5OS.C18H15F2N5O2S.C17H15F2N5OS.C16H12F2N4OS/c1-21(2,3)30-20(29)27-17(16-11-7-8-14-23-16)25-26-19(27)31-22(12-13-22)18(28)24-15-9-5-4-6-10-15;1-20(2,3)31-19(30)28-16(15-12-8-9-13-24-15)25-26-18(28)32-21(22,23)17(29)27(4)14-10-6-5-7-11-14;1-24(15-9-4-3-5-10-15)18(26)20(12-8-13-20)27-19-23-22-17(25(19)2)16-11-6-7-14-21-16;1-12(26)25-15(14-10-6-7-11-21-14)22-23-17(25)28-18(19,20)16(27)24(2)13-8-4-3-5-9-13;1-23(12-8-4-3-5-9-12)15(25)17(18,19)26-16-22-21-14(24(16)2)13-10-6-7-11-20-13;17-16(18,15(23)20-11-6-2-1-3-7-11)24-14-10-13(21-22-14)12-8-4-5-9-19-12/h4-11,14H,12-13H2,1-3H3,(H,24,28);5-13H,1-4H3;3-7,9-11,14H,8,12-13H2,1-2H3;3-11H,1-2H3;3-11H,1-2H3;1-9H,10H2,(H,20,23)
• InChIKey: LAHPOXMLEHMTCF-UHFFFAOYSA-N
• XLogP: 22.54
• TPSA: 464.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 40
• Rotatable Bonds: 29
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2403.69
LogP ≤ 5	22.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide?

The IUPAC name of 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide (CID 159292547) is 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide.

What is the SMILES notation for 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide?

The canonical SMILES for 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide is CC(=O)n1c(SC(F)(F)C(=O)N(C)c2ccccc2)nnc1-c1ccccn1.CC(C)(C)OC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccccn1.CN(C(=O)C(F)(F)Sc1nnc(-c2ccccn2)n1C(=O)OC(C)(C)C)c1ccccc1.CN(C(=O)C(F)(F)Sc1nnc(-c2ccccn2)n1C)c1ccccc1.CN(C(=O)C1(Sc2nnc(-c3ccccn3)n2C)CCC1)c1ccccc1.O=C(Nc1ccccc1)C(F)(F)SC1=NN=C(c2ccccn2)C1.

What is the InChIKey of 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide?

The InChIKey is LAHPOXMLEHMTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S.C21H21F2N5O3S.C20H21N5OS.C18H15F2N5O2S.C17H15F2N5OS.C16H12F2N4OS/c1-21(2,3)30-20(29)27-17(16-11-7-8-14-23-16)25-26-19(27)31-22(12-13-22)18(28)24-15-9-5-4-6-10-15;1-20(2,3)31-19(30)28-16(15-12-8-9-13-24-15)25-26-18(28)32-21(22,23)17(29)27(4)14-10-6-5-7-11-14;1-24(15-9-4-3-5-10-15)18(26)20(12-8-13-20)27-19-23-22-17(25(19)2)16-11-6-7-14-21-16;1-12(26)25-15(14-10-6-7-11-21-14)22-23-17(25)28-18(19,20)16(27)24(2)13-8-4-3-5-9-13;1-23(12-8-4-3-5-9-12)15(25)17(18,19)26-16-22-21-14(24(16)2)13-10-6-7-11-20-13;17-16(18,15(23)20-11-6-2-1-3-7-11)24-14-10-13(21-22-14)12-8-4-5-9-19-12/h4-11,14H,12-13H2,1-3H3,(H,24,28);5-13H,1-4H3;3-7,9-11,14H,8,12-13H2,1-2H3;3-11H,1-2H3;3-11H,1-2H3;1-9H,10H2,(H,20,23).

What are the key properties of 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide?

2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide has a molecular weight of 2403.69 g/mol, XLogP of 22.54, 29 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-2-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 159292547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).