1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

C98H104N40O8S3 — CID 159596338

About 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 159596338) has the molecular formula C98H104N40O8S3 and a molecular weight of 2066.38 g/mol. Its IUPAC name is 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159596338
• Molecular Formula: C98H104N40O8S3
• Molecular Weight: 2066.38 g/mol
• Exact Mass: 2064.81
• IUPAC Name: 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)n(-c3cc(N)nc(SC)n3)n2)ccc1OCCCN1CCOCC1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1OC.COc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1OC.CSc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(N)c3)nc2N)n1.Nc1nc(Nc2cccc(OCc3ccccc3)c2)nn1-c1nccs1
• InChI: InChI=1S/C21H29N9O3S.2C20H20N8O2.C19H19N9S.C18H16N6OS/c1-31-16-12-14(4-5-15(16)33-9-3-6-29-7-10-32-11-8-29)24-20-27-19(23)30(28-20)18-13-17(22)25-21(26-18)34-2;1-29-15-10-6-9-14(18(15)30-2)25-20-26-19(21)28(27-20)17-11-16(22-12-23-17)24-13-7-4-3-5-8-13;1-29-15-9-8-14(10-16(15)30-2)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-13-6-4-3-5-7-13;1-29-19-24-15(22-13-7-3-2-4-8-13)11-16(25-19)28-17(21)26-18(27-28)23-14-9-5-6-12(20)10-14;19-16-22-17(23-24(16)18-20-9-10-26-18)21-14-7-4-8-15(11-14)25-12-13-5-2-1-3-6-13/h4-5,12-13H,3,6-11H2,1-2H3,(H2,22,25,26)(H3,23,24,27,28);2*3-12H,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-11H,20H2,1H3,(H,22,24,25)(H3,21,23,26,27);1-11H,12H2,(H3,19,21,22,23)
• InChIKey: MKWWJEUQHWIXGV-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 625.02 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 51
• Rotatable Bonds: 36
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.38
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine (CID 159596338) is 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3cc(N)nc(SC)n3)n2)ccc1OCCCN1CCOCC1.COc1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1OC.COc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1OC.CSc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(N)c3)nc2N)n1.Nc1nc(Nc2cccc(OCc3ccccc3)c2)nn1-c1nccs1.

What is the InChIKey of 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is MKWWJEUQHWIXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O3S.2C20H20N8O2.C19H19N9S.C18H16N6OS/c1-31-16-12-14(4-5-15(16)33-9-3-6-29-7-10-32-11-8-29)24-20-27-19(23)30(28-20)18-13-17(22)25-21(26-18)34-2;1-29-15-10-6-9-14(18(15)30-2)25-20-26-19(21)28(27-20)17-11-16(22-12-23-17)24-13-7-4-3-5-8-13;1-29-15-9-8-14(10-16(15)30-2)25-20-26-19(21)28(27-20)18-11-17(22-12-23-18)24-13-6-4-3-5-7-13;1-29-19-24-15(22-13-7-3-2-4-8-13)11-16(25-19)28-17(21)26-18(27-28)23-14-9-5-6-12(20)10-14;19-16-22-17(23-24(16)18-20-9-10-26-18)21-14-7-4-8-15(11-14)25-12-13-5-2-1-3-6-13/h4-5,12-13H,3,6-11H2,1-2H3,(H2,22,25,26)(H3,23,24,27,28);2*3-12H,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-11H,20H2,1H3,(H,22,24,25)(H3,21,23,26,27);1-11H,12H2,(H3,19,21,22,23).

What are the key properties of 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine?

1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 2066.38 g/mol, XLogP of 15.14, 36 rotatable bonds, 15 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-3-N-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]-1,2,4-triazole-3,5-diamine;3-N-(3-aminophenyl)-1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2,3-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3,4-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159596338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).