3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide

C93H87F8N33O16S2 — CID 162069069

About 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide

3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide (PubChem CID 162069069) has the molecular formula C93H87F8N33O16S2 and a molecular weight of 2139.05 g/mol. Its IUPAC name is 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide
• PubChem CID: 162069069
• Molecular Formula: C93H87F8N33O16S2
• Molecular Weight: 2139.05 g/mol
• Exact Mass: 2137.63
• IUPAC Name: 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide
• SMILES: CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(S(=O)(=O)c2ccc(C)cc2)nn1.Cc1ccc(S(=O)(=O)c2cn(CC(=O)COc3c(F)c(F)cc(F)c3F)nn2)cc1.O=C(NCc1cn(CC2CO2)nn1)c1[nH]nc2ncncc12.O=C(NCc1cn(CC2CO2)nn1)c1c[nH]c2ccncc12.O=C(NCc1cn(CC2CO2)nn1)c1c[nH]c2ncccc12.O=C(NCc1cn(CC2CO2)nn1)c1n[nH]c2ccncc12
• InChI: InChI=1S/C22H21F4N3O4S.C18H13F4N3O4S.2C14H14N6O2.C13H13N7O2.C12H12N8O2/c1-3-4-5-17(18(30)12-33-22-20(25)15(23)10-16(24)21(22)26)29-11-19(27-28-29)34(31,32)14-8-6-13(2)7-9-14;1-10-2-4-12(5-3-10)30(27,28)15-8-25(24-23-15)7-11(26)9-29-18-16(21)13(19)6-14(20)17(18)22;21-14(12-5-16-13-1-2-15-4-11(12)13)17-3-9-6-20(19-18-9)7-10-8-22-10;21-14(12-5-16-13-11(12)2-1-3-15-13)17-4-9-6-20(19-18-9)7-10-8-22-10;21-13(12-10-4-14-2-1-11(10)17-18-12)15-3-8-5-20(19-16-8)6-9-7-22-9;21-12(10-9-2-13-6-15-11(9)18-17-10)14-1-7-3-20(19-16-7)4-8-5-22-8/h6-11,17H,3-5,12H2,1-2H3;2-6,8H,7,9H2,1H3;1-2,4-6,10,16H,3,7-8H2,(H,17,21);1-3,5-6,10H,4,7-8H2,(H,15,16)(H,17,21);1-2,4-5,9H,3,6-7H2,(H,15,21)(H,17,18);2-3,6,8H,1,4-5H2,(H,14,21)(H,13,15,17,18)
• InChIKey: ZAVJJLZFEFSGOM-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 625.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 37
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2139.05
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide?

The IUPAC name of 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide (CID 162069069) is 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide.

What is the SMILES notation for 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide?

The canonical SMILES for 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide is CCCCC(C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(S(=O)(=O)c2ccc(C)cc2)nn1.Cc1ccc(S(=O)(=O)c2cn(CC(=O)COc3c(F)c(F)cc(F)c3F)nn2)cc1.O=C(NCc1cn(CC2CO2)nn1)c1[nH]nc2ncncc12.O=C(NCc1cn(CC2CO2)nn1)c1c[nH]c2ccncc12.O=C(NCc1cn(CC2CO2)nn1)c1c[nH]c2ncccc12.O=C(NCc1cn(CC2CO2)nn1)c1n[nH]c2ccncc12.

What is the InChIKey of 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide?

The InChIKey is ZAVJJLZFEFSGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O4S.C18H13F4N3O4S.2C14H14N6O2.C13H13N7O2.C12H12N8O2/c1-3-4-5-17(18(30)12-33-22-20(25)15(23)10-16(24)21(22)26)29-11-19(27-28-29)34(31,32)14-8-6-13(2)7-9-14;1-10-2-4-12(5-3-10)30(27,28)15-8-25(24-23-15)7-11(26)9-29-18-16(21)13(19)6-14(20)17(18)22;21-14(12-5-16-13-1-2-15-4-11(12)13)17-3-9-6-20(19-18-9)7-10-8-22-10;21-14(12-5-16-13-11(12)2-1-3-15-13)17-4-9-6-20(19-18-9)7-10-8-22-10;21-13(12-10-4-14-2-1-11(10)17-18-12)15-3-8-5-20(19-16-8)6-9-7-22-9;21-12(10-9-2-13-6-15-11(9)18-17-10)14-1-7-3-20(19-16-7)4-8-5-22-8/h6-11,17H,3-5,12H2,1-2H3;2-6,8H,7,9H2,1H3;1-2,4-6,10,16H,3,7-8H2,(H,17,21);1-3,5-6,10H,4,7-8H2,(H,15,16)(H,17,21);1-2,4-5,9H,3,6-7H2,(H,15,21)(H,17,18);2-3,6,8H,1,4-5H2,(H,14,21)(H,13,15,17,18).

What are the key properties of 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide?

3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide has a molecular weight of 2139.05 g/mol, XLogP of 7.10, 37 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one;1-[4-(4-methylphenyl)sulfonyltriazol-1-yl]-3-(2,3,5,6-tetrafluorophenoxy)propan-2-one;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-3-carboxamide is sourced from PubChem (CID 162069069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).