6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

C125H124N42O6S6 — CID 157250214

About 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 157250214) has the molecular formula C125H124N42O6S6 and a molecular weight of 2503.06 g/mol. Its IUPAC name is 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
• PubChem CID: 157250214
• Molecular Formula: C125H124N42O6S6
• Molecular Weight: 2503.06 g/mol
• Exact Mass: 2500.90
• IUPAC Name: 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
• SMILES: CCc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SC)n4)cc3)n2)c1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)cc4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(C)(C)C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1
• InChI: InChI=1S/C23H25N7OS.2C21H21N7OS.3C20H19N7OS/c1-23(2,3)15-6-5-7-16(12-15)25-21-28-20(29-30-21)14-8-10-17(11-9-14)31-19-13-18(24)26-22(27-19)32-4;1-12-5-4-6-16(13(12)2)23-20-26-19(27-28-20)14-7-9-15(10-8-14)29-18-11-17(22)24-21(25-18)30-3;1-3-13-5-4-6-15(11-13)23-20-26-19(27-28-20)14-7-9-16(10-8-14)29-18-12-17(22)24-21(25-18)30-2;1-12-3-7-14(8-4-12)22-19-25-18(26-27-19)13-5-9-15(10-6-13)28-17-11-16(21)23-20(24-17)29-2;2*1-12-4-3-5-14(10-12)22-19-25-18(26-27-19)13-6-8-15(9-7-13)28-17-11-16(21)23-20(24-17)29-2/h5-13H,1-4H3,(H2,24,26,27)(H2,25,28,29,30);4-11H,1-3H3,(H2,22,24,25)(H2,23,26,27,28);4-12H,3H2,1-2H3,(H2,22,24,25)(H2,23,26,27,28);3*3-11H,1-2H3,(H2,21,23,24)(H2,22,25,26,27)
• InChIKey: AWGDHUGCLIOQKA-UHFFFAOYSA-N
• XLogP: 28.01
• TPSA: 687.78 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 48
• Rotatable Bonds: 37
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2503.06
LogP ≤ 5	28.01
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?

The IUPAC name of 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (CID 157250214) is 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.

What is the SMILES notation for 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?

The canonical SMILES for 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is CCc1cccc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(SC)n4)cc3)n2)c1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4ccc(C)cc4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(C)(C)C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1.CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4C)n[nH]3)cc2)n1.

What is the InChIKey of 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?

The InChIKey is AWGDHUGCLIOQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS.2C21H21N7OS.3C20H19N7OS/c1-23(2,3)15-6-5-7-16(12-15)25-21-28-20(29-30-21)14-8-10-17(11-9-14)31-19-13-18(24)26-22(27-19)32-4;1-12-5-4-6-16(13(12)2)23-20-26-19(27-28-20)14-7-9-15(10-8-14)29-18-11-17(22)24-21(25-18)30-3;1-3-13-5-4-6-15(11-13)23-20-26-19(27-28-20)14-7-9-16(10-8-14)29-18-12-17(22)24-21(25-18)30-2;1-12-3-7-14(8-4-12)22-19-25-18(26-27-19)13-5-9-15(10-6-13)28-17-11-16(21)23-20(24-17)29-2;2*1-12-4-3-5-14(10-12)22-19-25-18(26-27-19)13-6-8-15(9-7-13)28-17-11-16(21)23-20(24-17)29-2/h5-13H,1-4H3,(H2,24,26,27)(H2,25,28,29,30);4-11H,1-3H3,(H2,22,24,25)(H2,23,26,27,28);4-12H,3H2,1-2H3,(H2,22,24,25)(H2,23,26,27,28);3*3-11H,1-2H3,(H2,21,23,24)(H2,22,25,26,27).

What are the key properties of 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?

6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 2503.06 g/mol, XLogP of 28.01, 37 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-(3-tert-butylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(2,3-dimethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;6-[4-[3-(3-ethylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine;bis(6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine);6-[4-[3-(4-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 157250214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).