6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C78H84FN31O8S — CID 160504441

About 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 160504441) has the molecular formula C78H84FN31O8S and a molecular weight of 1634.80 g/mol. Its IUPAC name is 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 160504441
• Molecular Formula: C78H84FN31O8S
• Molecular Weight: 1634.80 g/mol
• Exact Mass: 1633.68
• IUPAC Name: 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2nc3ccccc3s2)n1.COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4F)ncn3)n2)ccc1OCCCN1CCOCC1.COc1ccccc1Nc1nc(N)n(-c2cc(N3CCOCC3)ncn2)n1.COc1ccccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1
• InChI: InChI=1S/C26H30FN9O3.C20H21N7O2S.C17H20N8O2.C15H13N7O/c1-37-22-15-18(7-8-21(22)39-12-4-9-35-10-13-38-14-11-35)31-26-33-25(28)36(34-26)24-16-23(29-17-30-24)32-20-6-3-2-5-19(20)27;1-28-16-12-13(26-8-10-29-11-9-26)6-7-14(16)22-19-24-18(21)27(25-19)20-23-15-4-2-3-5-17(15)30-20;1-26-13-5-3-2-4-12(13)21-17-22-16(18)25(23-17)15-10-14(19-11-20-15)24-6-8-27-9-7-24;1-23-12-5-3-2-4-11(12)19-15-20-14(17)22(21-15)13-7-6-10(8-16)9-18-13/h2-3,5-8,15-17H,4,9-14H2,1H3,(H,29,30,32)(H3,28,31,33,34);2-7,12H,8-11H2,1H3,(H3,21,22,24,25);2-5,10-11H,6-9H2,1H3,(H3,18,21,22,23);2-7,9H,1H3,(H3,17,19,20,21)
• InChIKey: QSEZYBVFBRCKFX-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 471.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1634.80
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 160504441) is 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is COc1cc(N2CCOCC2)ccc1Nc1nc(N)n(-c2nc3ccccc3s2)n1.COc1cc(Nc2nc(N)n(-c3cc(Nc4ccccc4F)ncn3)n2)ccc1OCCCN1CCOCC1.COc1ccccc1Nc1nc(N)n(-c2cc(N3CCOCC3)ncn2)n1.COc1ccccc1Nc1nc(N)n(-c2ccc(C#N)cn2)n1.

What is the InChIKey of 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is QSEZYBVFBRCKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9O3.C20H21N7O2S.C17H20N8O2.C15H13N7O/c1-37-22-15-18(7-8-21(22)39-12-4-9-35-10-13-38-14-11-35)31-26-33-25(28)36(34-26)24-16-23(29-17-30-24)32-20-6-3-2-5-19(20)27;1-28-16-12-13(26-8-10-29-11-9-26)6-7-14(16)22-19-24-18(21)27(25-19)20-23-15-4-2-3-5-17(15)30-20;1-26-13-5-3-2-4-12(13)21-17-22-16(18)25(23-17)15-10-14(19-11-20-15)24-6-8-27-9-7-24;1-23-12-5-3-2-4-11(12)19-15-20-14(17)22(21-15)13-7-6-10(8-16)9-18-13/h2-3,5-8,15-17H,4,9-14H2,1H3,(H,29,30,32)(H3,28,31,33,34);2-7,12H,8-11H2,1H3,(H3,21,22,24,25);2-5,10-11H,6-9H2,1H3,(H3,18,21,22,23);2-7,9H,1H3,(H3,17,19,20,21).

What are the key properties of 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1634.80 g/mol, XLogP of 9.52, 25 rotatable bonds, 9 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-(2-fluoroanilino)pyrimidin-4-yl]-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(2-methoxyphenyl)-1-(6-morpholin-4-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 160504441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).