2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

C71H83N31O3 — CID 159590934

About 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine

2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (PubChem CID 159590934) has the molecular formula C71H83N31O3 and a molecular weight of 1418.66 g/mol. Its IUPAC name is 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 159590934
• Molecular Formula: C71H83N31O3
• Molecular Weight: 1418.66 g/mol
• Exact Mass: 1417.73
• IUPAC Name: 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
• SMILES: CCN(CCO)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1-c1ccccn1.Nc1nc(Nc2ccc(N3CCN(C4CC4)CC3)cc2)nn1-c1ccccn1.Nc1nc(Nc2ccc(N3CCNCC3)cc2)nn1-c1ccncn1
• InChI: InChI=1S/C20H24N8.C18H19N7O2.C17H21N7O.C16H19N9/c21-19-24-20(25-28(19)18-3-1-2-10-22-18)23-15-4-6-16(7-5-15)26-11-13-27(14-12-26)17-8-9-17;19-17-22-18(23-25(17)15-3-1-2-8-20-15)21-14-6-4-13(5-7-14)16(26)24-9-11-27-12-10-24;1-2-23(11-12-25)14-8-6-13(7-9-14)20-17-21-16(18)24(22-17)15-5-3-4-10-19-15;17-15-22-16(23-25(15)14-5-6-19-11-20-14)21-12-1-3-13(4-2-12)24-9-7-18-8-10-24/h1-7,10,17H,8-9,11-14H2,(H3,21,23,24,25);1-8H,9-12H2,(H3,19,21,22,23);3-10,25H,2,11-12H2,1H3,(H3,18,20,21,22);1-6,11,18H,7-10H2,(H3,17,21,22,23)
• InChIKey: MKFORBQYYOIVGO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 414.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.66
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine (CID 159590934) is 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is CCN(CCO)c1ccc(Nc2nc(N)n(-c3ccccn3)n2)cc1.Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nn1-c1ccccn1.Nc1nc(Nc2ccc(N3CCN(C4CC4)CC3)cc2)nn1-c1ccccn1.Nc1nc(Nc2ccc(N3CCNCC3)cc2)nn1-c1ccncn1.

What is the InChIKey of 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is MKFORBQYYOIVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8.C18H19N7O2.C17H21N7O.C16H19N9/c21-19-24-20(25-28(19)18-3-1-2-10-22-18)23-15-4-6-16(7-5-15)26-11-13-27(14-12-26)17-8-9-17;19-17-22-18(23-25(17)15-3-1-2-8-20-15)21-14-6-4-13(5-7-14)16(26)24-9-11-27-12-10-24;1-2-23(11-12-25)14-8-6-13(7-9-14)20-17-21-16(18)24(22-17)15-5-3-4-10-19-15;17-15-22-16(23-25(15)14-5-6-19-11-20-14)21-12-1-3-13(4-2-12)24-9-7-18-8-10-24/h1-7,10,17H,8-9,11-14H2,(H3,21,23,24,25);1-8H,9-12H2,(H3,19,21,22,23);3-10,25H,2,11-12H2,1H3,(H3,18,20,21,22);1-6,11,18H,7-10H2,(H3,17,21,22,23).

What are the key properties of 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine?

2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1418.66 g/mol, XLogP of 6.33, 20 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-morpholin-4-ylmethanone;3-N-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-piperazin-1-ylphenyl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159590934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).