3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine

C67H75F4N33O3 — CID 161490281

About 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine

3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 161490281) has the molecular formula C67H75F4N33O3 and a molecular weight of 1466.56 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 161490281
• Molecular Formula: C67H75F4N33O3
• Molecular Weight: 1466.56 g/mol
• Exact Mass: 1465.67
• IUPAC Name: 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine
• SMILES: CCN(CC)c1cc(-n2nc(Nc3ccc(F)cc3F)nc2N)ncn1.CN1CCN(c2cc(-n3nc(Nc4ccc(F)cc4F)nc3N)ncn2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1nccc(N2CCCCC2)n1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccncn1
• InChI: InChI=1S/C21H27N9O.C17H19F2N9.C16H18F2N8.C13H11N7O2/c22-19-26-20(24-16-4-6-17(7-5-16)28-12-14-31-15-13-28)27-30(19)21-23-9-8-18(25-21)29-10-2-1-3-11-29;1-26-4-6-27(7-5-26)14-9-15(22-10-21-14)28-16(20)24-17(25-28)23-13-3-2-11(18)8-12(13)19;1-3-25(4-2)13-8-14(21-9-20-13)26-15(19)23-16(24-26)22-12-6-5-10(17)7-11(12)18;14-12-18-13(19-20(12)11-3-4-15-6-16-11)17-8-1-2-9-10(5-8)22-7-21-9/h4-9H,1-3,10-15H2,(H3,22,24,26,27);2-3,8-10H,4-7H2,1H3,(H3,20,23,24,25);5-9H,3-4H2,1-2H3,(H3,19,22,23,24);1-6H,7H2,(H3,14,17,18,19)
• InChIKey: WFNAIKMOHNJLQW-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 422.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1466.56
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine (CID 161490281) is 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine is CCN(CC)c1cc(-n2nc(Nc3ccc(F)cc3F)nc2N)ncn1.CN1CCN(c2cc(-n3nc(Nc4ccc(F)cc4F)nc3N)ncn2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1nccc(N2CCCCC2)n1.Nc1nc(Nc2ccc3c(c2)OCO3)nn1-c1ccncn1.

What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is WFNAIKMOHNJLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O.C17H19F2N9.C16H18F2N8.C13H11N7O2/c22-19-26-20(24-16-4-6-17(7-5-16)28-12-14-31-15-13-28)27-30(19)21-23-9-8-18(25-21)29-10-2-1-3-11-29;1-26-4-6-27(7-5-26)14-9-15(22-10-21-14)28-16(20)24-17(25-28)23-13-3-2-11(18)8-12(13)19;1-3-25(4-2)13-8-14(21-9-20-13)26-15(19)23-16(24-26)22-12-6-5-10(17)7-11(12)18;14-12-18-13(19-20(12)11-3-4-15-6-16-11)17-8-1-2-9-10(5-8)22-7-21-9/h4-9H,1-3,10-15H2,(H3,22,24,26,27);2-3,8-10H,4-7H2,1H3,(H3,20,23,24,25);5-9H,3-4H2,1-2H3,(H3,19,22,23,24);1-6H,7H2,(H3,14,17,18,19).

What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine?

3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1466.56 g/mol, XLogP of 7.24, 18 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-benzodioxol-5-yl)-1-pyrimidin-4-yl-1,2,4-triazole-3,5-diamine;1-[6-(diethylamino)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;3-N-(2,4-difluorophenyl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(4-piperidin-1-ylpyrimidin-2-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161490281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).