1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C89H83F6N35O5S2 — CID 161406252

About 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 161406252) has the molecular formula C89H83F6N35O5S2 and a molecular weight of 1901.00 g/mol. Its IUPAC name is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 161406252
• Molecular Formula: C89H83F6N35O5S2
• Molecular Weight: 1901.00 g/mol
• Exact Mass: 1899.67
• IUPAC Name: 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc(OC)c1.COc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)c1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(N(C)C)c3)nc2N)n1.Nc1nc(Nc2ccccc2OC(F)(F)F)nn1-c1ccccn1
• InChI: InChI=1S/C21H23N9.C20H20N8O.C17H13F3N6OS.C17H16N6O2S.C14H11F3N6O/c1-14-23-18(25-15-8-5-4-6-9-15)13-19(24-14)30-20(22)27-21(28-30)26-16-10-7-11-17(12-16)29(2)3;1-13-22-17(24-14-7-4-3-5-8-14)12-18(23-13)28-19(21)26-20(27-28)25-15-9-6-10-16(11-15)29-2;1-27-11-7-9(17(18,19)20)6-10(8-11)22-15-24-14(21)26(25-15)16-23-12-4-2-3-5-13(12)28-16;1-24-11-7-10(8-12(9-11)25-2)19-16-21-15(18)23(22-16)17-20-13-5-3-4-6-14(13)26-17;15-14(16,17)24-10-6-2-1-5-9(10)20-13-21-12(18)23(22-13)11-7-3-4-8-19-11/h4-13H,1-3H3,(H,23,24,25)(H3,22,26,27,28);3-12H,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-8H,1H3,(H3,21,22,24,25);3-9H,1-2H3,(H3,18,19,21,22);1-8H,(H3,18,20,21,22)
• InChIKey: VUWNMGVFXPATSJ-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 507.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 25
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1901.00
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 161406252) is 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc(OC)c1.COc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)nc(C)n3)n2)c1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(N(C)C)c3)nc2N)n1.Nc1nc(Nc2ccccc2OC(F)(F)F)nn1-c1ccccn1.

What is the InChIKey of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is VUWNMGVFXPATSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9.C20H20N8O.C17H13F3N6OS.C17H16N6O2S.C14H11F3N6O/c1-14-23-18(25-15-8-5-4-6-9-15)13-19(24-14)30-20(22)27-21(28-30)26-16-10-7-11-17(12-16)29(2)3;1-13-22-17(24-14-7-4-3-5-8-14)12-18(23-13)28-19(21)26-20(27-28)25-15-9-6-10-16(11-15)29-2;1-27-11-7-9(17(18,19)20)6-10(8-11)22-15-24-14(21)26(25-15)16-23-12-4-2-3-5-13(12)28-16;1-24-11-7-10(8-12(9-11)25-2)19-16-21-15(18)23(22-16)17-20-13-5-3-4-6-14(13)26-17;15-14(16,17)24-10-6-2-1-5-9(10)20-13-21-12(18)23(22-13)11-7-3-4-8-19-11/h4-13H,1-3H3,(H,23,24,25)(H3,22,26,27,28);3-12H,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-8H,1H3,(H3,21,22,24,25);3-9H,1-2H3,(H3,18,19,21,22);1-8H,(H3,18,20,21,22).

What are the key properties of 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine?

1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1901.00 g/mol, XLogP of 17.28, 25 rotatable bonds, 12 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-[3-(dimethylamino)phenyl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161406252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).