1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine

C101H97F2N41O3 — CID 158959130

About 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine

1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 158959130) has the molecular formula C101H97F2N41O3 and a molecular weight of 1971.17 g/mol. Its IUPAC name is 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 158959130
• Molecular Formula: C101H97F2N41O3
• Molecular Weight: 1971.17 g/mol
• Exact Mass: 1969.87
• IUPAC Name: 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CCCc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)ncn2)n1.CCc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)ncn2)n1.Cc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1F.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1cc(Nc2ccccc2)ncn1
• InChI: InChI=1S/C22H22FN9O.C21H22N8.C20H20N8.C19H17FN8.C19H16N8O2/c23-17-12-16(31-8-10-33-11-9-31)6-7-18(17)28-22-29-21(24)32(30-22)20-13-19(25-14-26-20)27-15-4-2-1-3-5-15;1-2-8-15-9-6-7-12-17(15)26-21-27-20(22)29(28-21)19-13-18(23-14-24-19)25-16-10-4-3-5-11-16;1-2-14-8-6-7-11-16(14)25-20-26-19(21)28(27-20)18-12-17(22-13-23-18)24-15-9-4-3-5-10-15;1-12-6-5-9-14(17(12)20)25-19-26-18(21)28(27-19)16-10-15(22-11-23-16)24-13-7-3-2-4-8-13;20-18-25-19(24-13-6-7-14-15(8-13)29-11-28-14)26-27(18)17-9-16(21-10-22-17)23-12-4-2-1-3-5-12/h1-7,12-14H,8-11H2,(H,25,26,27)(H3,24,28,29,30);3-7,9-14H,2,8H2,1H3,(H,23,24,25)(H3,22,26,27,28);3-13H,2H2,1H3,(H,22,23,24)(H3,21,25,26,27);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27);1-10H,11H2,(H,21,22,23)(H3,20,24,25,26)
• InChIKey: JMJWJQFAWGDTKE-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 563.78 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 44
• Rotatable Bonds: 29
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1971.17
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine (CID 158959130) is 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine is CCCc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)ncn2)n1.CCc1ccccc1Nc1nc(N)n(-c2cc(Nc3ccccc3)ncn2)n1.Cc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1F.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1cc(Nc2ccccc2)ncn1.

What is the InChIKey of 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is JMJWJQFAWGDTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9O.C21H22N8.C20H20N8.C19H17FN8.C19H16N8O2/c23-17-12-16(31-8-10-33-11-9-31)6-7-18(17)28-22-29-21(24)32(30-22)20-13-19(25-14-26-20)27-15-4-2-1-3-5-15;1-2-8-15-9-6-7-12-17(15)26-21-27-20(22)29(28-21)19-13-18(23-14-24-19)25-16-10-4-3-5-11-16;1-2-14-8-6-7-11-16(14)25-20-26-19(21)28(27-20)18-12-17(22-13-23-18)24-15-9-4-3-5-10-15;1-12-6-5-9-14(17(12)20)25-19-26-18(21)28(27-19)16-10-15(22-11-23-16)24-13-7-3-2-4-8-13;20-18-25-19(24-13-6-7-14-15(8-13)29-11-28-14)26-27(18)17-9-16(21-10-22-17)23-12-4-2-1-3-5-12/h1-7,12-14H,8-11H2,(H,25,26,27)(H3,24,28,29,30);3-7,9-14H,2,8H2,1H3,(H,23,24,25)(H3,22,26,27,28);3-13H,2H2,1H3,(H,22,23,24)(H3,21,25,26,27);2-11H,1H3,(H,22,23,24)(H3,21,25,26,27);1-10H,11H2,(H,21,22,23)(H3,20,24,25,26).

What are the key properties of 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine?

1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1971.17 g/mol, XLogP of 17.30, 29 rotatable bonds, 15 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-anilinopyrimidin-4-yl)-3-N-(1,3-benzodioxol-5-yl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-ethylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-3-methylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-fluoro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(2-propylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158959130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).