4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine

C138H99Cl5F21N47O10 — CID 158286917

About 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine

4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine (PubChem CID 158286917) has the molecular formula C138H99Cl5F21N47O10 and a molecular weight of 3151.85 g/mol. Its IUPAC name is 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine
• PubChem CID: 158286917
• Molecular Formula: C138H99Cl5F21N47O10
• Molecular Weight: 3151.85 g/mol
• Exact Mass: 3147.68
• IUPAC Name: 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine
• SMILES: CNC(=O)c1cc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)ccn1.FC(F)(F)Oc1ccc(Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)cc1.FC(F)(F)c1cc(Nc2n[nH]c(-c3cccc(Oc4ccncc4)c3)n2)ccc1Cl.Nc1cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.Nc1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(OC(F)(F)F)cc4)n3)cc2)nc(N)n1.Nc1cc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nc(N)n1.Nc1ccc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nn1
• InChI: InChI=1S/C22H16ClF3N6O2.C20H13ClF3N5O.C20H14F3N5O2.2C19H14ClF3N8O.C19H13ClF3N7O.C19H15F3N8O2/c1-27-20(33)18-11-15(7-8-28-18)34-14-4-2-3-12(9-14)19-30-21(32-31-19)29-13-5-6-17(23)16(10-13)22(24,25)26;21-17-5-4-13(11-16(17)20(22,23)24)26-19-27-18(28-29-19)12-2-1-3-15(10-12)30-14-6-8-25-9-7-14;21-20(22,23)30-16-9-5-14(6-10-16)25-19-26-18(27-28-19)13-3-7-15(8-4-13)29-17-2-1-11-24-12-17;20-13-6-3-10(7-12(13)19(21,22)23)26-18-29-16(30-31-18)9-1-4-11(5-2-9)32-15-8-14(24)27-17(25)28-15;20-13-5-4-10(7-12(13)19(21,22)23)26-18-29-16(30-31-18)9-2-1-3-11(6-9)32-15-8-14(24)27-17(25)28-15;20-14-6-3-11(9-13(14)19(21,22)23)25-18-26-17(29-30-18)10-1-4-12(5-2-10)31-16-8-7-15(24)27-28-16;20-19(21,22)32-13-5-1-10(2-6-13)16-28-18(30-29-16)25-11-3-7-12(8-4-11)31-15-9-14(23)26-17(24)27-15/h2-11H,1H3,(H,27,33)(H2,29,30,31,32);1-11H,(H2,26,27,28,29);1-12H,(H2,25,26,27,28);2*1-8H,(H4,24,25,27,28)(H2,26,29,30,31);1-9H,(H2,24,27)(H2,25,26,29,30);1-9H,(H4,23,24,26,27)(H2,25,28,29,30)
• InChIKey: GKWULAOTMLXWKL-UHFFFAOYSA-N
• XLogP: 34.99
• TPSA: 811.30 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 49
• Rotatable Bonds: 38
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3151.85
LogP ≤ 5	34.99
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine?

The IUPAC name of 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine (CID 158286917) is 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine?

The canonical SMILES for 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine is CNC(=O)c1cc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)ccn1.FC(F)(F)Oc1ccc(Nc2n[nH]c(-c3ccc(Oc4cccnc4)cc3)n2)cc1.FC(F)(F)c1cc(Nc2n[nH]c(-c3cccc(Oc4ccncc4)c3)n2)ccc1Cl.Nc1cc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nc(N)n1.Nc1cc(Oc2ccc(Nc3n[nH]c(-c4ccc(OC(F)(F)F)cc4)n3)cc2)nc(N)n1.Nc1cc(Oc2cccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)c2)nc(N)n1.Nc1ccc(Oc2ccc(-c3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)n[nH]3)cc2)nn1.

What is the InChIKey of 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine?

The InChIKey is GKWULAOTMLXWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2.C20H13ClF3N5O.C20H14F3N5O2.2C19H14ClF3N8O.C19H13ClF3N7O.C19H15F3N8O2/c1-27-20(33)18-11-15(7-8-28-18)34-14-4-2-3-12(9-14)19-30-21(32-31-19)29-13-5-6-17(23)16(10-13)22(24,25)26;21-17-5-4-13(11-16(17)20(22,23)24)26-19-27-18(28-29-19)12-2-1-3-15(10-12)30-14-6-8-25-9-7-14;21-20(22,23)30-16-9-5-14(6-10-16)25-19-26-18(27-28-19)13-3-7-15(8-4-13)29-17-2-1-11-24-12-17;20-13-6-3-10(7-12(13)19(21,22)23)26-18-29-16(30-31-18)9-1-4-11(5-2-9)32-15-8-14(24)27-17(25)28-15;20-13-5-4-10(7-12(13)19(21,22)23)26-18-29-16(30-31-18)9-2-1-3-11(6-9)32-15-8-14(24)27-17(25)28-15;20-14-6-3-11(9-13(14)19(21,22)23)25-18-26-17(29-30-18)10-1-4-12(5-2-10)31-16-8-7-15(24)27-28-16;20-19(21,22)32-13-5-1-10(2-6-13)16-28-18(30-29-16)25-11-3-7-12(8-4-11)31-15-9-14(23)26-17(24)27-15/h2-11H,1H3,(H,27,33)(H2,29,30,31,32);1-11H,(H2,26,27,28,29);1-12H,(H2,25,26,27,28);2*1-8H,(H4,24,25,27,28)(H2,26,29,30,31);1-9H,(H2,24,27)(H2,25,26,29,30);1-9H,(H4,23,24,26,27)(H2,25,28,29,30).

What are the key properties of 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine?

4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine has a molecular weight of 3151.85 g/mol, XLogP of 34.99, 38 rotatable bonds, 22 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-methylpyridine-2-carboxamide;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyridazin-3-amine;6-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;6-[4-[3-[4-chloro-3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine;N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine;5-(4-pyridin-3-yloxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-amine;6-[4-[[5-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-3-yl]amino]phenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 158286917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).