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

C114H107F8N29O11S6 — CID 158577345

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

2-[(4-acetyl-5-pyridin-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide (PubChem CID 158577345) has the molecular formula C114H107F8N29O11S6 and a molecular weight of 2403.69 g/mol. Its IUPAC name is 2-[(4-acetyl-5-pyridin-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-acetyl-5-pyridin-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide
• PubChem CID: 158577345
• Molecular Formula: C114H107F8N29O11S6
• Molecular Weight: 2403.69 g/mol
• Exact Mass: 2401.69
• IUPAC Name: 2-[(4-acetyl-5-pyridin-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-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-c1cccnc1.CC(C)(C)OC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1cccnc1.CN(C(=O)C(F)(F)Sc1nnc(-c2cccnc2)n1C(=O)OC(C)(C)C)c1ccccc1.CN(C(=O)C(F)(F)Sc1nnc(-c2cccnc2)n1C)c1ccccc1.CN(C(=O)C1(Sc2nnc(-c3cccnc3)n2C)CCC1)c1ccccc1.O=C(Nc1ccccc1)C(F)(F)SC1=NN=C(c2cccnc2)C1
• InChI: InChI=1S/C22H23N5O3S.C21H21F2N5O3S.C20H21N5OS.C18H15F2N5O2S.C17H15F2N5OS.C16H12F2N4OS/c1-21(2,3)30-20(29)27-17(15-8-7-13-23-14-15)25-26-19(27)31-22(11-12-22)18(28)24-16-9-5-4-6-10-16;1-20(2,3)31-19(30)28-16(14-9-8-12-24-13-14)25-26-18(28)32-21(22,23)17(29)27(4)15-10-6-5-7-11-15;1-24(16-9-4-3-5-10-16)18(26)20(11-7-12-20)27-19-23-22-17(25(19)2)15-8-6-13-21-14-15;1-12(26)25-15(13-7-6-10-21-11-13)22-23-17(25)28-18(19,20)16(27)24(2)14-8-4-3-5-9-14;1-23(13-8-4-3-5-9-13)15(25)17(18,19)26-16-22-21-14(24(16)2)12-7-6-10-20-11-12;17-16(18,15(23)20-12-6-2-1-3-7-12)24-14-9-13(21-22-14)11-5-4-8-19-10-11/h4-10,13-14H,11-12H2,1-3H3,(H,24,28);5-13H,1-4H3;3-6,8-10,13-14H,7,11-12H2,1-2H3;3-11H,1-2H3;3-11H,1-2H3;1-8,10H,9H2,(H,20,23)
• InChIKey: HSVAMEQWMGNPPV-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-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide?

The IUPAC name of 2-[(4-acetyl-5-pyridin-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide (CID 158577345) is 2-[(4-acetyl-5-pyridin-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide.

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

The canonical SMILES for 2-[(4-acetyl-5-pyridin-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-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-c1cccnc1.CC(C)(C)OC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1cccnc1.CN(C(=O)C(F)(F)Sc1nnc(-c2cccnc2)n1C(=O)OC(C)(C)C)c1ccccc1.CN(C(=O)C(F)(F)Sc1nnc(-c2cccnc2)n1C)c1ccccc1.CN(C(=O)C1(Sc2nnc(-c3cccnc3)n2C)CCC1)c1ccccc1.O=C(Nc1ccccc1)C(F)(F)SC1=NN=C(c2cccnc2)C1.

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

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

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

2-[(4-acetyl-5-pyridin-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-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-3-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-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate;2,2-difluoro-N-methyl-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;2,2-difluoro-N-phenyl-2-[(5-pyridin-3-yl-4H-pyrazol-3-yl)sulfanyl]acetamide;N-methyl-1-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 158577345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).