1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone
C102H80F14N30O14S2 — CID 159516662
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone
SMILESO=C(CO)c1cc(F)c(Cn2nnc(Cc3ccccn3)n2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ccc(C(F)(F)F)cn2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ncccn2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccccn3)n2Cc2ccco2)c(F)c1.O=C(CO)c1ccc(Cn2nnc(-c3ncccn3)n2)cc1
InChIInChI=1S/C22H21F3N4O3S.C20H14F2N4O3S.C16H10F5N5O2.C16H13F2N5O2.C14H10F2N6O2.C14H12N6O2/c23-16-3-1-14(2-4-16)21-26-27-22(29(21)6-5-28-7-9-32-10-8-28)33-20-17(24)11-15(12-18(20)25)19(31)13-30;21-14-8-12(17(28)11-27)9-15(22)18(14)30-20-25-24-19(16-5-1-2-6-23-16)26(20)10-13-4-3-7-29-13;17-11-3-8(14(28)7-27)4-12(18)10(11)6-26-15(23-24-25-26)13-2-1-9(5-22-13)16(19,20)21;17-13-5-10(15(25)9-24)6-14(18)12(13)8-23-21-16(20-22-23)7-11-3-1-2-4-19-11;15-10-4-8(12(24)7-23)5-11(16)9(10)6-22-14(19-20-21-22)13-17-2-1-3-18-13;21-9-12(22)11-4-2-10(3-5-11)8-20-18-14(17-19-20)13-15-6-1-7-16-13/h1-4,11-12,30H,5-10,13H2;1-9,27H,10-11H2;1-5,27H,6-7H2;1-6,24H,7-9H2;1-5,23H,6-7H2;1-7,21H,8-9H2
InChIKeyMBHBZVKDESVCFQ-UHFFFAOYSA-N
MW2280.06 g/mol
LogP11.01
Rot. Bonds36
About 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone
1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone (PubChem CID 159516662) has the molecular formula C102H80F14N30O14S2 and a molecular weight of 2280.06 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone |
|---|---|
| PubChem CID | 159516662 |
| Molecular Formula | C102H80F14N30O14S2 |
| Molecular Weight | 2280.06 g/mol |
| Exact Mass | 2278.57 |
| IUPAC Name | 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone |
| SMILES | O=C(CO)c1cc(F)c(Cn2nnc(Cc3ccccn3)n2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ccc(C(F)(F)F)cn2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ncccn2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccccn3)n2Cc2ccco2)c(F)c1.O=C(CO)c1ccc(Cn2nnc(-c3ncccn3)n2)cc1 |
| InChI | InChI=1S/C22H21F3N4O3S.C20H14F2N4O3S.C16H10F5N5O2.C16H13F2N5O2.C14H10F2N6O2.C14H12N6O2/c23-16-3-1-14(2-4-16)21-26-27-22(29(21)6-5-28-7-9-32-10-8-28)33-20-17(24)11-15(12-18(20)25)19(31)13-30;21-14-8-12(17(28)11-27)9-15(22)18(14)30-20-25-24-19(16-5-1-2-6-23-16)26(20)10-13-4-3-7-29-13;17-11-3-8(14(28)7-27)4-12(18)10(11)6-26-15(23-24-25-26)13-2-1-9(5-22-13)16(19,20)21;17-13-5-10(15(25)9-24)6-14(18)12(13)8-23-21-16(20-22-23)7-11-3-1-2-4-19-11;15-10-4-8(12(24)7-23)5-11(16)9(10)6-22-14(19-20-21-22)13-17-2-1-3-18-13;21-9-12(22)11-4-2-10(3-5-11)8-20-18-14(17-19-20)13-15-6-1-7-16-13/h1-4,11-12,30H,5-10,13H2;1-9,27H,10-11H2;1-5,27H,6-7H2;1-6,24H,7-9H2;1-5,23H,6-7H2;1-7,21H,8-9H2 |
| InChIKey | MBHBZVKDESVCFQ-UHFFFAOYSA-N |
| XLogP | 11.01 |
| TPSA | 575.46 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2280.06 |
| LogP ≤ 5 | 11.01 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 46 |
Frequently Asked Questions
What is the IUPAC name of 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone (CID 159516662) is 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone is O=C(CO)c1cc(F)c(Cn2nnc(Cc3ccccn3)n2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ccc(C(F)(F)F)cn2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ncccn2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccccn3)n2Cc2ccco2)c(F)c1.O=C(CO)c1ccc(Cn2nnc(-c3ncccn3)n2)cc1.
What is the InChIKey of 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone?
The InChIKey is MBHBZVKDESVCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S.C20H14F2N4O3S.C16H10F5N5O2.C16H13F2N5O2.C14H10F2N6O2.C14H12N6O2/c23-16-3-1-14(2-4-16)21-26-27-22(29(21)6-5-28-7-9-32-10-8-28)33-20-17(24)11-15(12-18(20)25)19(31)13-30;21-14-8-12(17(28)11-27)9-15(22)18(14)30-20-25-24-19(16-5-1-2-6-23-16)26(20)10-13-4-3-7-29-13;17-11-3-8(14(28)7-27)4-12(18)10(11)6-26-15(23-24-25-26)13-2-1-9(5-22-13)16(19,20)21;17-13-5-10(15(25)9-24)6-14(18)12(13)8-23-21-16(20-22-23)7-11-3-1-2-4-19-11;15-10-4-8(12(24)7-23)5-11(16)9(10)6-22-14(19-20-21-22)13-17-2-1-3-18-13;21-9-12(22)11-4-2-10(3-5-11)8-20-18-14(17-19-20)13-15-6-1-7-16-13/h1-4,11-12,30H,5-10,13H2;1-9,27H,10-11H2;1-5,27H,6-7H2;1-6,24H,7-9H2;1-5,23H,6-7H2;1-7,21H,8-9H2.
What are the key properties of 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone?
1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone has a molecular weight of 2280.06 g/mol, XLogP of 11.01, 36 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(pyridin-2-ylmethyl)tetrazol-2-yl]methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-[5-(trifluoromethyl)-2-pyridinyl]tetrazol-1-yl]methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 159516662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159516662 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.