N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol

C54H58F3N11O5S — CID 159832566

About N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol

N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol (PubChem CID 159832566) has the molecular formula C54H58F3N11O5S and a molecular weight of 1030.19 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol.

Molecular Properties

• Compound Name: N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol
• PubChem CID: 159832566
• Molecular Formula: C54H58F3N11O5S
• Molecular Weight: 1030.19 g/mol
• Exact Mass: 1029.43
• IUPAC Name: N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol
• SMILES: Cc1cccc(-c2nnc3ccc(NC4CCC(CO)CC4)cn23)c1.Cc1cccc(-c2nnc3ccc(NCC4CCS(=O)(=O)CC4)cn23)c1.OCCOc1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2c1
• InChI: InChI=1S/C20H24N4O.C19H22N4O2S.C15H12F3N3O2/c1-14-3-2-4-16(11-14)20-23-22-19-10-9-18(12-24(19)20)21-17-7-5-15(13-25)6-8-17;1-14-3-2-4-16(11-14)19-22-21-18-6-5-17(13-23(18)19)20-12-15-7-9-26(24,25)10-8-15;16-15(17,18)11-3-1-2-10(8-11)14-20-19-13-5-4-12(9-21(13)14)23-7-6-22/h2-4,9-12,15,17,21,25H,5-8,13H2,1H3;2-6,11,13,15,20H,7-10,12H2,1H3;1-5,8-9,22H,6-7H2
• InChIKey: NNQMCMZHWRYCEJ-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 198.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.19
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol?

The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol (CID 159832566) is N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol.

What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol?

The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol is Cc1cccc(-c2nnc3ccc(NC4CCC(CO)CC4)cn23)c1.Cc1cccc(-c2nnc3ccc(NCC4CCS(=O)(=O)CC4)cn23)c1.OCCOc1ccc2nnc(-c3cccc(C(F)(F)F)c3)n2c1.

What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol?

The InChIKey is NNQMCMZHWRYCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.C19H22N4O2S.C15H12F3N3O2/c1-14-3-2-4-16(11-14)20-23-22-19-10-9-18(12-24(19)20)21-17-7-5-15(13-25)6-8-17;1-14-3-2-4-16(11-14)19-22-21-18-6-5-17(13-23(18)19)20-12-15-7-9-26(24,25)10-8-15;16-15(17,18)11-3-1-2-10(8-11)14-20-19-13-5-4-12(9-21(13)14)23-7-6-22/h2-4,9-12,15,17,21,25H,5-8,13H2,1H3;2-6,11,13,15,20H,7-10,12H2,1H3;1-5,8-9,22H,6-7H2.

What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol?

N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol has a molecular weight of 1030.19 g/mol, XLogP of 9.40, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,1-dioxothian-4-yl)methyl]-3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine;[4-[[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol;2-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]ethanol is sourced from PubChem (CID 159832566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).