5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C108H121N23O4 — CID 160554522

About 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine

5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 160554522) has the molecular formula C108H121N23O4 and a molecular weight of 1805.31 g/mol. Its IUPAC name is 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• PubChem CID: 160554522
• Molecular Formula: C108H121N23O4
• Molecular Weight: 1805.31 g/mol
• Exact Mass: 1804.00
• IUPAC Name: 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
• SMILES: CN(C)c1ccc(-c2cccc3nc(Nc4ccc(CCCN5CCCC5)cc4)nn23)cc1.COc1c(C)cc(-c2cccc3nc(Nc4ccc(CCCN5CCCC5)cc4)nn23)cc1C.c1cc(-c2ccc3c(c2)OCCCO3)n2nc(Nc3ccc(CCCN4CCCC4)cc3)nc2c1.c1cc(-c2ccc3nonc3c2)n2nc(Nc3ccc(CCCN4CCCC4)cc3)nc2c1
• InChI: InChI=1S/C28H31N5O2.C28H33N5O.C27H32N6.C25H25N7O/c1-2-16-32(15-1)17-4-6-21-9-12-23(13-10-21)29-28-30-27-8-3-7-24(33(27)31-28)22-11-14-25-26(20-22)35-19-5-18-34-25;1-20-18-23(19-21(2)27(20)34-3)25-9-6-10-26-30-28(31-33(25)26)29-24-13-11-22(12-14-24)8-7-17-32-15-4-5-16-32;1-31(2)24-16-12-22(13-17-24)25-8-5-9-26-29-27(30-33(25)26)28-23-14-10-21(11-15-23)7-6-20-32-18-3-4-19-32;1-2-15-31(14-1)16-4-5-18-8-11-20(12-9-18)26-25-27-24-7-3-6-23(32(24)28-25)19-10-13-21-22(17-19)30-33-29-21/h3,7-14,20H,1-2,4-6,15-19H2,(H,29,31);6,9-14,18-19H,4-5,7-8,15-17H2,1-3H3,(H,29,31);5,8-17H,3-4,6-7,18-20H2,1-2H3,(H,28,30);3,6-13,17H,1-2,4-5,14-16H2,(H,26,28)
• InChIKey: QYMSWCUKZBFUAI-UHFFFAOYSA-N
• XLogP: 21.06
• TPSA: 251.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 30
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.31
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The IUPAC name of 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 160554522) is 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

What is the SMILES notation for 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The canonical SMILES for 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CN(C)c1ccc(-c2cccc3nc(Nc4ccc(CCCN5CCCC5)cc4)nn23)cc1.COc1c(C)cc(-c2cccc3nc(Nc4ccc(CCCN5CCCC5)cc4)nn23)cc1C.c1cc(-c2ccc3c(c2)OCCCO3)n2nc(Nc3ccc(CCCN4CCCC4)cc3)nc2c1.c1cc(-c2ccc3nonc3c2)n2nc(Nc3ccc(CCCN4CCCC4)cc3)nc2c1.

What is the InChIKey of 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

The InChIKey is QYMSWCUKZBFUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2.C28H33N5O.C27H32N6.C25H25N7O/c1-2-16-32(15-1)17-4-6-21-9-12-23(13-10-21)29-28-30-27-8-3-7-24(33(27)31-28)22-11-14-25-26(20-22)35-19-5-18-34-25;1-20-18-23(19-21(2)27(20)34-3)25-9-6-10-26-30-28(31-33(25)26)29-24-13-11-22(12-14-24)8-7-17-32-15-4-5-16-32;1-31(2)24-16-12-22(13-17-24)25-8-5-9-26-29-27(30-33(25)26)28-23-14-10-21(11-15-23)7-6-20-32-18-3-4-19-32;1-2-15-31(14-1)16-4-5-18-8-11-20(12-9-18)26-25-27-24-7-3-6-23(32(24)28-25)19-10-13-21-22(17-19)30-33-29-21/h3,7-14,20H,1-2,4-6,15-19H2,(H,29,31);6,9-14,18-19H,4-5,7-8,15-17H2,1-3H3,(H,29,31);5,8-17H,3-4,6-7,18-20H2,1-2H3,(H,28,30);3,6-13,17H,1-2,4-5,14-16H2,(H,26,28).

What are the key properties of 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine?

5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 1805.31 g/mol, XLogP of 21.06, 30 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,1,3-benzoxadiazol-5-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-[4-(dimethylamino)phenyl]-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(4-methoxy-3,5-dimethylphenyl)-N-[4-(3-pyrrolidin-1-ylpropyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 160554522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).