N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine

C101H102F2N38O7S — CID 159681576

About N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine

N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 159681576) has the molecular formula C101H102F2N38O7S and a molecular weight of 2030.25 g/mol. Its IUPAC name is N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159681576
• Molecular Formula: C101H102F2N38O7S
• Molecular Weight: 2030.25 g/mol
• Exact Mass: 2028.85
• IUPAC Name: N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(=O)Nc1cc(NC(C)=O)cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)c1.COc1cc(Nc2nc(N)n(-c3ccnc(SC)n3)n2)ccc1OCCCN1CCOCC1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccccc3F)nc2N)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cccc(Oc2ccccc2)c1.Nc1nc(Nc2ccccc2F)nn1-c1cc(Nc2ccccc2)ncn1
• InChI: InChI=1S/C24H24N6O2.C21H28N8O3S.C19H17FN8.C19H18N8O2.C18H15FN8/c25-23-27-24(26-18-9-11-19(12-10-18)29-13-15-31-16-14-29)28-30(23)20-5-4-8-22(17-20)32-21-6-2-1-3-7-21;1-30-17-14-15(4-5-16(17)32-11-3-8-28-9-12-31-13-10-28)24-20-26-19(22)29(27-20)18-6-7-23-21(25-18)33-2;1-12-22-16(24-13-7-3-2-4-8-13)11-17(23-12)28-18(21)26-19(27-28)25-15-10-6-5-9-14(15)20;1-11(28)22-14-7-15(23-12(2)29)9-16(8-14)24-19-25-18(21)27(26-19)17-5-3-13(10-20)4-6-17;19-13-8-4-5-9-14(13)24-18-25-17(20)27(26-18)16-10-15(21-11-22-16)23-12-6-2-1-3-7-12/h1-12,17H,13-16H2,(H3,25,26,27,28);4-7,14H,3,8-13H2,1-2H3,(H3,22,24,26,27);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27);3-9H,1-2H3,(H,22,28)(H,23,29)(H3,21,24,25,26);1-11H,(H,21,22,23)(H3,20,24,25,26)
• InChIKey: MVGPSVVQWSLMRB-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 579.82 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 44
• Rotatable Bonds: 31
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.25
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 159681576) is N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine is CC(=O)Nc1cc(NC(C)=O)cc(Nc2nc(N)n(-c3ccc(C#N)cc3)n2)c1.COc1cc(Nc2nc(N)n(-c3ccnc(SC)n3)n2)ccc1OCCCN1CCOCC1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3ccccc3F)nc2N)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cccc(Oc2ccccc2)c1.Nc1nc(Nc2ccccc2F)nn1-c1cc(Nc2ccccc2)ncn1.

What is the InChIKey of N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is MVGPSVVQWSLMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2.C21H28N8O3S.C19H17FN8.C19H18N8O2.C18H15FN8/c25-23-27-24(26-18-9-11-19(12-10-18)29-13-15-31-16-14-29)28-30(23)20-5-4-8-22(17-20)32-21-6-2-1-3-7-21;1-30-17-14-15(4-5-16(17)32-11-3-8-28-9-12-31-13-10-28)24-20-26-19(22)29(27-20)18-6-7-23-21(25-18)33-2;1-12-22-16(24-13-7-3-2-4-8-13)11-17(23-12)28-18(21)26-19(27-28)25-15-10-6-5-9-14(15)20;1-11(28)22-14-7-15(23-12(2)29)9-16(8-14)24-19-25-18(21)27(26-19)17-5-3-13(10-20)4-6-17;19-13-8-4-5-9-14(13)24-18-25-17(20)27(26-18)16-10-15(21-11-22-16)23-12-6-2-1-3-7-12/h1-12,17H,13-16H2,(H3,25,26,27,28);4-7,14H,3,8-13H2,1-2H3,(H3,22,24,26,27);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27);3-9H,1-2H3,(H,22,28)(H,23,29)(H3,21,24,25,26);1-11H,(H,21,22,23)(H3,20,24,25,26).

What are the key properties of N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine?

N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 2030.25 g/mol, XLogP of 15.66, 31 rotatable bonds, 14 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-acetamido-5-[[5-amino-1-(4-cyanophenyl)-1,2,4-triazol-3-yl]amino]phenyl]acetamide;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1-(2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(3-phenoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159681576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).