2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide

C136H132F4N28O13S14 — CID 158885108

About 2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide

2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide (PubChem CID 158885108) has the molecular formula C136H132F4N28O13S14 and a molecular weight of 2891.66 g/mol. Its IUPAC name is 2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide
• PubChem CID: 158885108
• Molecular Formula: C136H132F4N28O13S14
• Molecular Weight: 2891.66 g/mol
• Exact Mass: 2888.66
• IUPAC Name: 2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide
• SMILES: CC(=O)n1c(SC(F)(F)C(=O)N(C)c2ccccc2)nnc1-c1ccsc1.CC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccsc1.CC(C)(C)OC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccsc1.CN(C(=O)C(F)(F)Sc1nnc(-c2ccsc2)n1C(=O)OC(C)(C)C)c1ccccc1.CN(C(=O)C1(Sc2nnc(-c3ccsc3)n2C)CCC1)c1ccccc1.CN(C(=O)C1(Sc2nnc(-c3ccsc3)n2C)CCCC1)c1ccccc1.O=C(CSc1nnc(-c2ccsc2)n1Cc1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C21H22N4O3S2.C21H18N4OS2.C20H20F2N4O3S2.C20H22N4OS2.C19H20N4OS2.C18H16N4O2S2.C17H14F2N4O2S2/c1-20(2,3)28-19(27)25-16(14-9-12-29-13-14)23-24-18(25)30-21(10-11-21)17(26)22-15-7-5-4-6-8-15;26-19(22-18-9-5-2-6-10-18)15-28-21-24-23-20(17-11-12-27-14-17)25(21)13-16-7-3-1-4-8-16;1-19(2,3)29-18(28)26-15(13-10-11-30-12-13)23-24-17(26)31-20(21,22)16(27)25(4)14-8-6-5-7-9-14;1-23(16-8-4-3-5-9-16)18(25)20(11-6-7-12-20)27-19-22-21-17(24(19)2)15-10-13-26-14-15;1-22(15-7-4-3-5-8-15)17(24)19(10-6-11-19)26-18-21-20-16(23(18)2)14-9-12-25-13-14;1-12(23)22-15(13-7-10-25-11-13)20-21-17(22)26-18(8-9-18)16(24)19-14-5-3-2-4-6-14;1-11(24)23-14(12-8-9-26-10-12)20-21-16(23)27-17(18,19)15(25)22(2)13-6-4-3-5-7-13/h4-9,12-13H,10-11H2,1-3H3,(H,22,26);1-12,14H,13,15H2,(H,22,26);5-12H,1-4H3;3-5,8-10,13-14H,6-7,11-12H2,1-2H3;3-5,7-9,12-13H,6,10-11H2,1-2H3;2-7,10-11H,8-9H2,1H3,(H,19,24);3-10H,1-2H3
• InChIKey: JDNLKLKBFBDBNN-UHFFFAOYSA-N
• XLogP: 31.75
• TPSA: 470.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 48
• Rotatable Bonds: 37
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2891.66
LogP ≤ 5	31.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

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

The IUPAC name of 2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide (CID 158885108) is 2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide.

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

The canonical SMILES for 2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide is CC(=O)n1c(SC(F)(F)C(=O)N(C)c2ccccc2)nnc1-c1ccsc1.CC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccsc1.CC(C)(C)OC(=O)n1c(SC2(C(=O)Nc3ccccc3)CC2)nnc1-c1ccsc1.CN(C(=O)C(F)(F)Sc1nnc(-c2ccsc2)n1C(=O)OC(C)(C)C)c1ccccc1.CN(C(=O)C1(Sc2nnc(-c3ccsc3)n2C)CCC1)c1ccccc1.CN(C(=O)C1(Sc2nnc(-c3ccsc3)n2C)CCCC1)c1ccccc1.O=C(CSc1nnc(-c2ccsc2)n1Cc1ccccc1)Nc1ccccc1.

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

The InChIKey is JDNLKLKBFBDBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2.C21H18N4OS2.C20H20F2N4O3S2.C20H22N4OS2.C19H20N4OS2.C18H16N4O2S2.C17H14F2N4O2S2/c1-20(2,3)28-19(27)25-16(14-9-12-29-13-14)23-24-18(25)30-21(10-11-21)17(26)22-15-7-5-4-6-8-15;26-19(22-18-9-5-2-6-10-18)15-28-21-24-23-20(17-11-12-27-14-17)25(21)13-16-7-3-1-4-8-16;1-19(2,3)29-18(28)26-15(13-10-11-30-12-13)23-24-17(26)31-20(21,22)16(27)25(4)14-8-6-5-7-9-14;1-23(16-8-4-3-5-9-16)18(25)20(11-6-7-12-20)27-19-22-21-17(24(19)2)15-10-13-26-14-15;1-22(15-7-4-3-5-8-15)17(24)19(10-6-11-19)26-18-21-20-16(23(18)2)14-9-12-25-13-14;1-12(23)22-15(13-7-10-25-11-13)20-21-17(22)26-18(8-9-18)16(24)19-14-5-3-2-4-6-14;1-11(24)23-14(12-8-9-26-10-12)20-21-16(23)27-17(18,19)15(25)22(2)13-6-4-3-5-7-13/h4-9,12-13H,10-11H2,1-3H3,(H,22,26);1-12,14H,13,15H2,(H,22,26);5-12H,1-4H3;3-5,8-10,13-14H,6-7,11-12H2,1-2H3;3-5,7-9,12-13H,6,10-11H2,1-2H3;2-7,10-11H,8-9H2,1H3,(H,19,24);3-10H,1-2H3.

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

2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide has a molecular weight of 2891.66 g/mol, XLogP of 31.75, 37 rotatable bonds, 3 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoro-N-methyl-N-phenylacetamide;1-[(4-acetyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopropane-1-carboxamide;2-[(4-benzyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide;tert-butyl 3-[1,1-difluoro-2-(N-methylanilino)-2-oxoethyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;tert-butyl 3-[1-(phenylcarbamoyl)cyclopropyl]sulfanyl-5-thiophen-3-yl-1,2,4-triazole-4-carboxylate;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide;N-methyl-1-[(4-methyl-5-thiophen-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 158885108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).