4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

C120H84Cl6F30N34S9 — CID 160548325

About 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 160548325) has the molecular formula C120H84Cl6F30N34S9 and a molecular weight of 3073.49 g/mol. Its IUPAC name is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
• PubChem CID: 160548325
• Molecular Formula: C120H84Cl6F30N34S9
• Molecular Weight: 3073.49 g/mol
• Exact Mass: 3068.28
• IUPAC Name: 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
• SMILES: C#CCNc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C)cc(C(F)(F)F)c3)n2)n1.Cc1cc(-c2nc(Sc3cc(Cl)nc(NCc4ccccc4C(F)(F)F)n3)n[nH]2)cc(C(F)(F)F)c1.Cc1cc(-c2nc(Sc3cc(Cl)nc(SC4=NCCCN4)n3)n[nH]2)cc(C(F)(F)F)c1.Cc1ccc(Sc2nc(Cl)cc(Sc3n[nH]c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)n2)cc1.Cc1ccc(Sc2nc(Cl)cc(Sc3n[nH]c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)n2)cc1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(CC4CCCCC4)n3)n[nH]2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C22H15ClF6N6S.2C21H12ClF6N5S2.C21H18ClF6N5S.C18H15ClF3N7S2.C17H12ClF3N6S/c1-11-6-13(8-14(7-11)21(24,25)26)18-33-20(35-34-18)36-17-9-16(23)31-19(32-17)30-10-12-4-2-3-5-15(12)22(27,28)29;2*1-10-2-4-14(5-3-10)34-18-29-15(22)9-16(30-18)35-19-31-17(32-33-19)11-6-12(20(23,24)25)8-13(7-11)21(26,27)28;22-15-10-17(30-16(29-15)6-11-4-2-1-3-5-11)34-19-31-18(32-33-19)12-7-13(20(23,24)25)9-14(8-12)21(26,27)28;1-9-5-10(7-11(6-9)18(20,21)22)14-27-17(29-28-14)30-13-8-12(19)25-16(26-13)31-15-23-3-2-4-24-15;1-3-4-22-15-23-12(18)8-13(24-15)28-16-25-14(26-27-16)10-5-9(2)6-11(7-10)17(19,20)21/h2-9H,10H2,1H3,(H,30,31,32)(H,33,34,35);2*2-9H,1H3,(H,31,32,33);7-11H,1-6H2,(H,31,32,33);5-8H,2-4H2,1H3,(H,23,24)(H,27,28,29);1,5-8H,4H2,2H3,(H,22,23,24)(H,25,26,27)
• InChIKey: QXSMCZXZMVQRMH-UHFFFAOYSA-N
• XLogP: 38.65
• TPSA: 452.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 30
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3073.49
LogP ≤ 5	38.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?

The IUPAC name of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 160548325) is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?

The canonical SMILES for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is C#CCNc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C)cc(C(F)(F)F)c3)n2)n1.Cc1cc(-c2nc(Sc3cc(Cl)nc(NCc4ccccc4C(F)(F)F)n3)n[nH]2)cc(C(F)(F)F)c1.Cc1cc(-c2nc(Sc3cc(Cl)nc(SC4=NCCCN4)n3)n[nH]2)cc(C(F)(F)F)c1.Cc1ccc(Sc2nc(Cl)cc(Sc3n[nH]c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)n2)cc1.Cc1ccc(Sc2nc(Cl)cc(Sc3n[nH]c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)n2)cc1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(CC4CCCCC4)n3)n[nH]2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?

The InChIKey is QXSMCZXZMVQRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF6N6S.2C21H12ClF6N5S2.C21H18ClF6N5S.C18H15ClF3N7S2.C17H12ClF3N6S/c1-11-6-13(8-14(7-11)21(24,25)26)18-33-20(35-34-18)36-17-9-16(23)31-19(32-17)30-10-12-4-2-3-5-15(12)22(27,28)29;2*1-10-2-4-14(5-3-10)34-18-29-15(22)9-16(30-18)35-19-31-17(32-33-19)11-6-12(20(23,24)25)8-13(7-11)21(26,27)28;22-15-10-17(30-16(29-15)6-11-4-2-1-3-5-11)34-19-31-18(32-33-19)12-7-13(20(23,24)25)9-14(8-12)21(26,27)28;1-9-5-10(7-11(6-9)18(20,21)22)14-27-17(29-28-14)30-13-8-12(19)25-16(26-13)31-15-23-3-2-4-24-15;1-3-4-22-15-23-12(18)8-13(24-15)28-16-25-14(26-27-16)10-5-9(2)6-11(7-10)17(19,20)21/h2-9H,10H2,1H3,(H,30,31,32)(H,33,34,35);2*2-9H,1H3,(H,31,32,33);7-11H,1-6H2,(H,31,32,33);5-8H,2-4H2,1H3,(H,23,24)(H,27,28,29);1,5-8H,4H2,2H3,(H,22,23,24)(H,25,26,27).

What are the key properties of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?

4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 3073.49 g/mol, XLogP of 38.65, 30 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;bis(4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine);4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 160548325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).