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

C132H101Cl7F33N39O2S8 — CID 158127220

IUPAC4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine
SMILESC#CCNc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C)cc(C(F)(F)F)c3)n2)n1.Cc1cc(-c2nc(Sc3cc(Cl)nc(N4CCOCC4)n3)n[nH]2)cc(C(F)(F)F)c1.Cc1cc(-c2nc(Sc3cc(N4CCOCC4)nc(Cl)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.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(CC4CCC4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(CC4CCCCC4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(N4CCCC4)n3)n[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H12ClF6N5S2.C21H18ClF6N5S.C19H14ClF6N5S.C18H13ClF6N6S.2C18H16ClF3N6OS.C17H12ClF3N6S/c1-10-2-4-14(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;20-13-8-15(28-14(27-13)4-9-2-1-3-9)32-17-29-16(30-31-17)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26;19-12-8-13(27-15(26-12)31-3-1-2-4-31)32-16-28-14(29-30-16)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25;1-10-6-11(8-12(7-10)18(20,21)22)15-25-17(27-26-15)30-14-9-13(23-16(19)24-14)28-2-4-29-5-3-28;1-10-6-11(8-12(7-10)18(20,21)22)15-25-17(27-26-15)30-14-9-13(19)23-16(24-14)28-2-4-29-5-3-28;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,1H3,(H,31,32,33);7-11H,1-6H2,(H,31,32,33);5-9H,1-4H2,(H,29,30,31);5-8H,1-4H2,(H,28,29,30);2*6-9H,2-5H2,1H3,(H,25,26,27);1,5-8H,4H2,2H3,(H,22,23,24)(H,25,26,27)
InChIKeyFSIIBWHXHFOBMC-UHFFFAOYSA-N
MW3397.17 g/mol
LogP39.84
Rot. Bonds32

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

4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine (PubChem CID 158127220) has the molecular formula C132H101Cl7F33N39O2S8 and a molecular weight of 3397.17 g/mol. Its IUPAC name is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine
PubChem CID158127220
Molecular FormulaC132H101Cl7F33N39O2S8
Molecular Weight3397.17 g/mol
Exact Mass3391.41
IUPAC Name4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine
SMILESC#CCNc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C)cc(C(F)(F)F)c3)n2)n1.Cc1cc(-c2nc(Sc3cc(Cl)nc(N4CCOCC4)n3)n[nH]2)cc(C(F)(F)F)c1.Cc1cc(-c2nc(Sc3cc(N4CCOCC4)nc(Cl)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.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(CC4CCC4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(CC4CCCCC4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(N4CCCC4)n3)n[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H12ClF6N5S2.C21H18ClF6N5S.C19H14ClF6N5S.C18H13ClF6N6S.2C18H16ClF3N6OS.C17H12ClF3N6S/c1-10-2-4-14(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;20-13-8-15(28-14(27-13)4-9-2-1-3-9)32-17-29-16(30-31-17)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26;19-12-8-13(27-15(26-12)31-3-1-2-4-31)32-16-28-14(29-30-16)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25;1-10-6-11(8-12(7-10)18(20,21)22)15-25-17(27-26-15)30-14-9-13(23-16(19)24-14)28-2-4-29-5-3-28;1-10-6-11(8-12(7-10)18(20,21)22)15-25-17(27-26-15)30-14-9-13(19)23-16(24-14)28-2-4-29-5-3-28;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,1H3,(H,31,32,33);7-11H,1-6H2,(H,31,32,33);5-9H,1-4H2,(H,29,30,31);5-8H,1-4H2,(H,28,29,30);2*6-9H,2-5H2,1H3,(H,25,26,27);1,5-8H,4H2,2H3,(H,22,23,24)(H,25,26,27)
InChIKeyFSIIBWHXHFOBMC-UHFFFAOYSA-N
XLogP39.84
TPSA511.66 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms221
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003397.17
LogP ≤ 539.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine with MolForge

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Related Compounds

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-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine (CID 158127220) is 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine is C#CCNc1nc(Cl)cc(Sc2n[nH]c(-c3cc(C)cc(C(F)(F)F)c3)n2)n1.Cc1cc(-c2nc(Sc3cc(Cl)nc(N4CCOCC4)n3)n[nH]2)cc(C(F)(F)F)c1.Cc1cc(-c2nc(Sc3cc(N4CCOCC4)nc(Cl)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.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(CC4CCC4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(CC4CCCCC4)n3)n[nH]2)cc(C(F)(F)F)c1.FC(F)(F)c1cc(-c2nc(Sc3cc(Cl)nc(N4CCCC4)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-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine?
The InChIKey is FSIIBWHXHFOBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF6N5S2.C21H18ClF6N5S.C19H14ClF6N5S.C18H13ClF6N6S.2C18H16ClF3N6OS.C17H12ClF3N6S/c1-10-2-4-14(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;20-13-8-15(28-14(27-13)4-9-2-1-3-9)32-17-29-16(30-31-17)10-5-11(18(21,22)23)7-12(6-10)19(24,25)26;19-12-8-13(27-15(26-12)31-3-1-2-4-31)32-16-28-14(29-30-16)9-5-10(17(20,21)22)7-11(6-9)18(23,24)25;1-10-6-11(8-12(7-10)18(20,21)22)15-25-17(27-26-15)30-14-9-13(23-16(19)24-14)28-2-4-29-5-3-28;1-10-6-11(8-12(7-10)18(20,21)22)15-25-17(27-26-15)30-14-9-13(19)23-16(24-14)28-2-4-29-5-3-28;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,1H3,(H,31,32,33);7-11H,1-6H2,(H,31,32,33);5-9H,1-4H2,(H,29,30,31);5-8H,1-4H2,(H,28,29,30);2*6-9H,2-5H2,1H3,(H,25,26,27);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-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine?
4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine has a molecular weight of 3397.17 g/mol, XLogP of 39.84, 32 rotatable bonds, 8 hydrogen bond donors, and 42 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-(cyclobutylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(cyclohexylmethyl)pyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-(4-methylphenyl)sulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-pyrrolidin-1-ylpyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylpyrimidin-2-amine;4-[2-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-4-yl]morpholine;4-[4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 158127220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).