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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-(3-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)-1,2,4-triazole-3,5-diamine

C78H91N31O6S4 — CID 158021944

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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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 158021944) has the molecular formula C78H91N31O6S4 and a molecular weight of 1687.06 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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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: 158021944
• Molecular Formula: C78H91N31O6S4
• Molecular Weight: 1687.06 g/mol
• Exact Mass: 1685.67
• 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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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(N2CCOCC2)ccc1Nc1nc(N)nn1-c1nc(C(C)(C)C)cs1.COc1cc(Nc2nc(N)n(-c3cc(N)nc(SC)n3)n2)ccc1OCCCN1CCOCC1.CSc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(N)c3)nc2N)n1.Nc1nc(Nc2cccc(OCc3ccccc3)c2)nn1-c1nccs1
• InChI: InChI=1S/C21H29N9O3S.C20H27N7O2S.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;1-20(2,3)16-12-30-19(23-16)27-18(24-17(21)25-27)22-14-6-5-13(11-15(14)28-4)26-7-9-29-10-8-26;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);5-6,11-12H,7-10H2,1-4H3,(H3,21,22,24,25);2-11H,20H2,1H3,(H,22,24,25)(H3,21,23,26,27);1-11H,12H2,(H3,19,21,22,23)
• InChIKey: FGDVTNJUKATKGN-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 478.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.06
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	41

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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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 158021944) 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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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(N2CCOCC2)ccc1Nc1nc(N)nn1-c1nc(C(C)(C)C)cs1.COc1cc(Nc2nc(N)n(-c3cc(N)nc(SC)n3)n2)ccc1OCCCN1CCOCC1.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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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 FGDVTNJUKATKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O3S.C20H27N7O2S.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;1-20(2,3)16-12-30-19(23-16)27-18(24-17(21)25-27)22-14-6-5-13(11-15(14)28-4)26-7-9-29-10-8-26;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);5-6,11-12H,7-10H2,1-4H3,(H3,21,22,24,25);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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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 1687.06 g/mol, XLogP of 12.05, 27 rotatable bonds, 11 hydrogen bond donors, and 41 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-(4-tert-butyl-1,3-thiazol-2-yl)-5-N-(2-methoxy-4-morpholin-4-ylphenyl)-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 158021944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).