2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine

C117H88F18N40O6S — CID 159540389

About 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine

2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (PubChem CID 159540389) has the molecular formula C117H88F18N40O6S and a molecular weight of 2524.30 g/mol. Its IUPAC name is 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
• PubChem CID: 159540389
• Molecular Formula: C117H88F18N40O6S
• Molecular Weight: 2524.30 g/mol
• Exact Mass: 2522.72
• IUPAC Name: 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
• SMILES: CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1.Cc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)c1.FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4cncnc4)cc3)n2)c1.Nc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.Nc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)ncn1
• InChI: InChI=1S/C20H16F3N7OS.C20H16F3N7O.C20H14F3N5O.C19H15F3N8O.C19H14F3N7O.C19H13F3N6O/c1-32-19-26-15(24)10-16(27-19)31-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23;1-11-9-16(27-18(24)25-11)31-15-7-5-12(6-8-15)17-28-19(30-29-17)26-14-4-2-3-13(10-14)20(21,22)23;21-20(22,23)14-3-1-4-15(11-14)25-19-26-18(27-28-19)13-6-8-16(9-7-13)29-17-5-2-10-24-12-17;20-19(21,22)11-2-1-3-12(8-11)25-18-28-16(29-30-18)10-4-6-13(7-5-10)31-15-9-14(23)26-17(24)27-15;20-19(21,22)12-2-1-3-13(8-12)26-18-27-17(28-29-18)11-4-6-14(7-5-11)30-16-9-15(23)24-10-25-16;20-19(21,22)13-2-1-3-14(8-13)25-18-26-17(27-28-18)12-4-6-15(7-5-12)29-16-9-23-11-24-10-16/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30);2-10H,1H3,(H2,24,25,27)(H2,26,28,29,30);1-12H,(H2,25,26,27,28);1-9H,(H4,23,24,26,27)(H2,25,28,29,30);1-10H,(H2,23,24,25)(H2,26,27,28,29);1-11H,(H2,25,26,27,28)
• InChIKey: MECZNKVKFIKXPP-UHFFFAOYSA-N
• XLogP: 28.44
• TPSA: 648.87 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 41
• Rotatable Bonds: 31
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2524.30
LogP ≤ 5	28.44
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?

The IUPAC name of 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (CID 159540389) is 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?

The canonical SMILES for 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1.Cc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)c1.FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4cncnc4)cc3)n2)c1.Nc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.Nc1cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)ncn1.

What is the InChIKey of 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?

The InChIKey is MECZNKVKFIKXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7OS.C20H16F3N7O.C20H14F3N5O.C19H15F3N8O.C19H14F3N7O.C19H13F3N6O/c1-32-19-26-15(24)10-16(27-19)31-14-7-5-11(6-8-14)17-28-18(30-29-17)25-13-4-2-3-12(9-13)20(21,22)23;1-11-9-16(27-18(24)25-11)31-15-7-5-12(6-8-15)17-28-19(30-29-17)26-14-4-2-3-13(10-14)20(21,22)23;21-20(22,23)14-3-1-4-15(11-14)25-19-26-18(27-28-19)13-6-8-16(9-7-13)29-17-5-2-10-24-12-17;20-19(21,22)11-2-1-3-12(8-11)25-18-28-16(29-30-18)10-4-6-13(7-5-10)31-15-9-14(23)26-17(24)27-15;20-19(21,22)12-2-1-3-13(8-12)26-18-27-17(28-29-18)11-4-6-14(7-5-11)30-16-9-15(23)24-10-25-16;20-19(21,22)13-2-1-3-14(8-13)25-18-26-17(27-28-18)12-4-6-15(7-5-12)29-16-9-23-11-24-10-16/h2-10H,1H3,(H2,24,26,27)(H2,25,28,29,30);2-10H,1H3,(H2,24,25,27)(H2,26,28,29,30);1-12H,(H2,25,26,27,28);1-9H,(H4,23,24,26,27)(H2,25,28,29,30);1-10H,(H2,23,24,25)(H2,26,27,28,29);1-11H,(H2,25,26,27,28).

What are the key properties of 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?

2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine has a molecular weight of 2524.30 g/mol, XLogP of 28.44, 31 rotatable bonds, 17 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;4-methyl-6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-2-amine;5-(4-pyridin-3-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;5-(4-pyrimidin-5-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidin-4-amine;6-[4-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 159540389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).