3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C100H111FN40O5 — CID 161164489

About 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 161164489) has the molecular formula C100H111FN40O5 and a molecular weight of 1972.26 g/mol. Its IUPAC name is 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• PubChem CID: 161164489
• Molecular Formula: C100H111FN40O5
• Molecular Weight: 1972.26 g/mol
• Exact Mass: 1970.96
• IUPAC Name: 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)Oc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1cc(CN2CCN(C)CC2)ccc1Nc1nc(N)n(-c2ccccn2)n1.COc1cc(CN2CCOCC2)ccc1Nc1nc(N)n(-c2ccccn2)n1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(OC(C)C)c3)nc2N)n1.Nc1cccc(Nc2nc(N)n(-c3cc(Nc4cccc(F)c4)ncn3)n2)c1
• InChI: InChI=1S/C22H24N8O.C21H22N8O.C20H26N8O.C19H23N7O2.C18H16FN9/c1-14(2)31-18-11-7-10-17(12-18)27-22-28-21(23)30(29-22)20-13-19(24-15(3)25-20)26-16-8-5-4-6-9-16;1-14(2)30-17-10-6-9-16(11-17)26-21-27-20(22)29(28-21)19-12-18(23-13-24-19)25-15-7-4-3-5-8-15;1-26-9-11-27(12-10-26)14-15-6-7-16(17(13-15)29-2)23-20-24-19(21)28(25-20)18-5-3-4-8-22-18;1-27-16-12-14(13-25-8-10-28-11-9-25)5-6-15(16)22-19-23-18(20)26(24-19)17-4-2-3-7-21-17;19-11-3-1-5-13(7-11)24-15-9-16(23-10-22-15)28-17(21)26-18(27-28)25-14-6-2-4-12(20)8-14/h4-14H,1-3H3,(H,24,25,26)(H3,23,27,28,29);3-14H,1-2H3,(H,23,24,25)(H3,22,26,27,28);3-8,13H,9-12,14H2,1-2H3,(H3,21,23,24,25);2-7,12H,8-11,13H2,1H3,(H3,20,22,23,24);1-10H,20H2,(H,22,23,24)(H3,21,25,26,27)
• InChIKey: UQIOVIVFRRLFCR-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 564.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 31
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1972.26
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 161164489) is 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CC(C)Oc1cccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)c1.COc1cc(CN2CCN(C)CC2)ccc1Nc1nc(N)n(-c2ccccn2)n1.COc1cc(CN2CCOCC2)ccc1Nc1nc(N)n(-c2ccccn2)n1.Cc1nc(Nc2ccccc2)cc(-n2nc(Nc3cccc(OC(C)C)c3)nc2N)n1.Nc1cccc(Nc2nc(N)n(-c3cc(Nc4cccc(F)c4)ncn3)n2)c1.

What is the InChIKey of 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

The InChIKey is UQIOVIVFRRLFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O.C21H22N8O.C20H26N8O.C19H23N7O2.C18H16FN9/c1-14(2)31-18-11-7-10-17(12-18)27-22-28-21(23)30(29-22)20-13-19(24-15(3)25-20)26-16-8-5-4-6-9-16;1-14(2)30-17-10-6-9-16(11-17)26-21-27-20(22)29(28-21)19-12-18(23-13-24-19)25-15-7-4-3-5-8-15;1-26-9-11-27(12-10-26)14-15-6-7-16(17(13-15)29-2)23-20-24-19(21)28(25-20)18-5-3-4-8-22-18;1-27-16-12-14(13-25-8-10-28-11-9-25)5-6-15(16)22-19-23-18(20)26(24-19)17-4-2-3-7-21-17;19-11-3-1-5-13(7-11)24-15-9-16(23-10-22-15)28-17(21)26-18(27-28)25-14-6-2-4-12(20)8-14/h4-14H,1-3H3,(H,24,25,26)(H3,23,27,28,29);3-14H,1-2H3,(H,23,24,25)(H3,22,26,27,28);3-8,13H,9-12,14H2,1-2H3,(H3,21,23,24,25);2-7,12H,8-11,13H2,1H3,(H3,20,22,23,24);1-10H,20H2,(H,22,23,24)(H3,21,25,26,27).

What are the key properties of 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?

3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1972.26 g/mol, XLogP of 14.56, 31 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(3-aminophenyl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;1-(6-anilinopyrimidin-4-yl)-3-N-(3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161164489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).