3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

C110H116N18O7S — CID 161334045

About 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine

3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 161334045) has the molecular formula C110H116N18O7S and a molecular weight of 1834.32 g/mol. Its IUPAC name is 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• PubChem CID: 161334045
• Molecular Formula: C110H116N18O7S
• Molecular Weight: 1834.32 g/mol
• Exact Mass: 1832.90
• IUPAC Name: 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine
• SMILES: C=C(N)C(C)Sc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.CCN(CC)CCCc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cn1.CCN(CC)CCOc1cc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)ccn1.c1ccc(-c2cccc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)c2)cc1
• InChI: InChI=1S/C32H32N4.C27H31N5O2.C26H29N5O3.C25H24N4O2S/c1-2-10-27(11-3-1)28-12-6-13-29(24-28)30-14-7-15-32-33-31(34-36(30)32)23-26-18-16-25(17-19-26)9-8-22-35-20-4-5-21-35;1-3-31(4-2)14-6-7-22-12-10-20(19-28-22)17-26-29-27-9-5-8-23(32(27)30-26)21-11-13-24-25(18-21)34-16-15-33-24;1-3-30(4-2)12-13-34-26-17-19(10-11-27-26)16-24-28-25-7-5-6-21(31(25)29-24)20-8-9-22-23(18-20)33-15-14-32-22;1-16(26)17(2)32-20-9-6-18(7-10-20)14-24-27-25-5-3-4-21(29(25)28-24)19-8-11-22-23(15-19)31-13-12-30-22/h1-3,6-7,10-19,24H,4-5,8-9,20-23H2;5,8-13,18-19H,3-4,6-7,14-17H2,1-2H3;5-11,17-18H,3-4,12-16H2,1-2H3;3-11,15,17H,1,12-14,26H2,2H3
• InChIKey: VLUIUTCLVZFSLE-UHFFFAOYSA-N
• XLogP: 19.70
• TPSA: 246.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.32
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?

The IUPAC name of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine (CID 161334045) is 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine.

What is the SMILES notation for 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?

The canonical SMILES for 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is C=C(N)C(C)Sc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cc1.CCN(CC)CCCc1ccc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)cn1.CCN(CC)CCOc1cc(Cc2nc3cccc(-c4ccc5c(c4)OCCO5)n3n2)ccn1.c1ccc(-c2cccc(-c3cccc4nc(Cc5ccc(CCCN6CCCC6)cc5)nn34)c2)cc1.

What is the InChIKey of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?

The InChIKey is VLUIUTCLVZFSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4.C27H31N5O2.C26H29N5O3.C25H24N4O2S/c1-2-10-27(11-3-1)28-12-6-13-29(24-28)30-14-7-15-32-33-31(34-36(30)32)23-26-18-16-25(17-19-26)9-8-22-35-20-4-5-21-35;1-3-31(4-2)14-6-7-22-12-10-20(19-28-22)17-26-29-27-9-5-8-23(32(27)30-26)21-11-13-24-25(18-21)34-16-15-33-24;1-3-30(4-2)12-13-34-26-17-19(10-11-27-26)16-24-28-25-7-5-6-21(31(25)29-24)20-8-9-22-23(18-20)33-15-14-32-22;1-16(26)17(2)32-20-9-6-18(7-10-20)14-24-27-25-5-3-4-21(29(25)28-24)19-8-11-22-23(15-19)31-13-12-30-22/h1-3,6-7,10-19,24H,4-5,8-9,20-23H2;5,8-13,18-19H,3-4,6-7,14-17H2,1-2H3;5-11,17-18H,3-4,12-16H2,1-2H3;3-11,15,17H,1,12-14,26H2,2H3.

What are the key properties of 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine?

3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 1834.32 g/mol, XLogP of 19.70, 32 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]phenyl]sulfanylbut-1-en-2-amine;3-[5-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]-N,N-diethylpropan-1-amine;2-[[4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]methyl]-2-pyridinyl]oxy]-N,N-diethylethanamine;5-(3-phenylphenyl)-2-[[4-(3-pyrrolidin-1-ylpropyl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 161334045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).