1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone

C101H77F11N20O13S5 — CID 161156252

About 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone

1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone (PubChem CID 161156252) has the molecular formula C101H77F11N20O13S5 and a molecular weight of 2148.17 g/mol. Its IUPAC name is 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone
• PubChem CID: 161156252
• Molecular Formula: C101H77F11N20O13S5
• Molecular Weight: 2148.17 g/mol
• Exact Mass: 2146.44
• IUPAC Name: 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone
• SMILES: Cn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1-c1cnc2ccccn12.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccccc3F)n2Cc2ccco2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3cccnc3)n2Cc2ccco2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccncc3)n2Cc2ccco2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c(F)c1
• InChI: InChI=1S/C22H22F2N4O2S.C21H14F3N3O3S.2C20H14F2N4O3S.C18H13F2N5O2S/c23-17-10-16(19(30)14-29)11-18(24)21(17)31-22-26-25-20(13-27-8-4-5-9-27)28(22)12-15-6-2-1-3-7-15;22-15-6-2-1-5-14(15)20-25-26-21(27(20)10-13-4-3-7-30-13)31-19-16(23)8-12(9-17(19)24)18(29)11-28;21-15-7-13(17(28)11-27)8-16(22)18(15)30-20-25-24-19(12-3-1-5-23-9-12)26(20)10-14-4-2-6-29-14;21-15-8-13(17(28)11-27)9-16(22)18(15)30-20-25-24-19(12-3-5-23-6-4-12)26(20)10-14-2-1-7-29-14;1-24-17(13-8-21-15-4-2-3-5-25(13)15)22-23-18(24)28-16-11(19)6-10(7-12(16)20)14(27)9-26/h1-3,6-7,10-11,29H,4-5,8-9,12-14H2;1-9,28H,10-11H2;2*1-9,27H,10-11H2;2-8,26H,9H2,1H3
• InChIKey: UPIGWXSASSCXQA-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 425.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2148.17
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone (CID 161156252) is 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone is Cn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1-c1cnc2ccccn12.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccccc3F)n2Cc2ccco2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3cccnc3)n2Cc2ccco2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(-c3ccncc3)n2Cc2ccco2)c(F)c1.O=C(CO)c1cc(F)c(Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c(F)c1.

What is the InChIKey of 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone?

The InChIKey is UPIGWXSASSCXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S.C21H14F3N3O3S.2C20H14F2N4O3S.C18H13F2N5O2S/c23-17-10-16(19(30)14-29)11-18(24)21(17)31-22-26-25-20(13-27-8-4-5-9-27)28(22)12-15-6-2-1-3-7-15;22-15-6-2-1-5-14(15)20-25-26-21(27(20)10-13-4-3-7-30-13)31-19-16(23)8-12(9-17(19)24)18(29)11-28;21-15-7-13(17(28)11-27)8-16(22)18(15)30-20-25-24-19(12-3-1-5-23-9-12)26(20)10-14-4-2-6-29-14;21-15-8-13(17(28)11-27)9-16(22)18(15)30-20-25-24-19(12-3-5-23-6-4-12)26(20)10-14-2-1-7-29-14;1-24-17(13-8-21-15-4-2-3-5-25(13)15)22-23-18(24)28-16-11(19)6-10(7-12(16)20)14(27)9-26/h1-3,6-7,10-11,29H,4-5,8-9,12-14H2;1-9,28H,10-11H2;2*1-9,27H,10-11H2;2-8,26H,9H2,1H3.

What are the key properties of 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone?

1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone has a molecular weight of 2148.17 g/mol, XLogP of 17.76, 34 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,5-difluorophenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[[4-(furan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-imidazo[1,2-a]pyridin-3-yl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone is sourced from PubChem (CID 161156252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).