4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C₅₀H₅₇ClN₂₀O₅ — CID 159633062

About 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 159633062) has the molecular formula C₅₀H₅₇ClN₂₀O₅ and a molecular weight of 1053.59 g/mol. Its IUPAC name is 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 159633062
• Molecular Formula: C₅₀H₅₇ClN₂₀O₅
• Molecular Weight: 1053.59 g/mol
• Exact Mass: 1052.45
• IUPAC Name: 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: CCN(CC)CCNC(=O)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.COc1cc(OC)c(Nc2nc(N)n(-c3ccccn3)n2)cc1Cl.COc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1OC
• InChI: InChI=1S/C20H26N8O.C15H15ClN6O2.C15H16N6O2/c1-3-27(4-2)14-13-23-18(29)15-8-10-16(11-9-15)24-20-25-19(21)28(26-20)17-7-5-6-12-22-17;1-23-11-8-12(24-2)10(7-9(11)16)19-15-20-14(17)22(21-15)13-5-3-4-6-18-13;1-22-11-7-5-6-10(13(11)23-2)18-15-19-14(16)21(20-15)12-8-3-4-9-17-12/h5-12H,3-4,13-14H2,1-2H3,(H,23,29)(H3,21,24,25,26);3-8H,1-2H3,(H3,17,19,20,21);3-9H,1-2H3,(H3,16,18,19,20)
• InChIKey: MPJLOPGHYCKDBH-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 314.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1053.59
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 159633062) is 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CCN(CC)CCNC(=O)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.COc1cc(OC)c(Nc2nc(N)n(-c3ccccn3)n2)cc1Cl.COc1cccc(Nc2nc(N)n(-c3ccccn3)n2)c1OC.

What is the InChIKey of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is MPJLOPGHYCKDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O.C15H15ClN6O2.C15H16N6O2/c1-3-27(4-2)14-13-23-18(29)15-8-10-16(11-9-15)24-20-25-19(21)28(26-20)17-7-5-6-12-22-17;1-23-11-8-12(24-2)10(7-9(11)16)19-15-20-14(17)22(21-15)13-5-3-4-6-18-13;1-22-11-7-5-6-10(13(11)23-2)18-15-19-14(16)21(20-15)12-8-3-4-9-17-12/h5-12H,3-4,13-14H2,1-2H3,(H,23,29)(H3,21,24,25,26);3-8H,1-2H3,(H3,17,19,20,21);3-9H,1-2H3,(H3,16,18,19,20).

What are the key properties of 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1053.59 g/mol, XLogP of 6.72, 19 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-[2-(diethylamino)ethyl]benzamide;3-N-(5-chloro-2,4-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(2,3-dimethoxyphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159633062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159633062 — identifiers, structure, computed properties (public domain)

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