4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

C47H36Cl3F3N16S6 — CID 157493380

IUPAC4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3cc(C)cc(C)c3)n2)cc(Sc2n[nH]c(-c3cc(C)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Sc2n[nH]c(-c3cc(C)cc(Cl)c3)n2)cc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)n1
InChIInChI=1S/C25H21F3N8S3.C22H15Cl3N8S3/c1-12-5-13(2)7-15(6-12)20-31-23(35-33-20)38-18-11-19(30-22(29-18)37-4)39-24-32-21(34-36-24)16-8-14(3)9-17(10-16)25(26,27)28;1-10-3-11(5-13(23)4-10)18-28-21(32-30-18)35-16-9-17(27-20(26-16)34-2)36-22-29-19(31-33-22)12-6-14(24)8-15(25)7-12/h5-11H,1-4H3,(H,31,33,35)(H,32,34,36);3-9H,1-2H3,(H,28,30,32)(H,29,31,33)
InChIKeyBXNQMSSMDGPMMZ-UHFFFAOYSA-N
MW1180.67 g/mol
LogP14.35
Rot. Bonds14

About 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine

4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (PubChem CID 157493380) has the molecular formula C47H36Cl3F3N16S6 and a molecular weight of 1180.67 g/mol. Its IUPAC name is 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.

Molecular Properties

Compound Name4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
PubChem CID157493380
Molecular FormulaC47H36Cl3F3N16S6
Molecular Weight1180.67 g/mol
Exact Mass1178.07
IUPAC Name4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
SMILESCSc1nc(Sc2n[nH]c(-c3cc(C)cc(C)c3)n2)cc(Sc2n[nH]c(-c3cc(C)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Sc2n[nH]c(-c3cc(C)cc(Cl)c3)n2)cc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)n1
InChIInChI=1S/C25H21F3N8S3.C22H15Cl3N8S3/c1-12-5-13(2)7-15(6-12)20-31-23(35-33-20)38-18-11-19(30-22(29-18)37-4)39-24-32-21(34-36-24)16-8-14(3)9-17(10-16)25(26,27)28;1-10-3-11(5-13(23)4-10)18-28-21(32-30-18)35-16-9-17(27-20(26-16)34-2)36-22-29-19(31-33-22)12-6-14(24)8-15(25)7-12/h5-11H,1-4H3,(H,31,33,35)(H,32,34,36);3-9H,1-2H3,(H,28,30,32)(H,29,31,33)
InChIKeyBXNQMSSMDGPMMZ-UHFFFAOYSA-N
XLogP14.35
TPSA217.84 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.67
LogP ≤ 514.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine with MolForge

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Related Compounds

4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloro-2-phenylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-chloropyrimidine;4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 159976051
4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
CID 160120991
4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-chloro-6-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4-chloro-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine;4-chloro-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylsulfanylpyrimidine;4,6-dichloro-2-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 161851087
4,6-bis[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
CID 2746796
4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine
CID 134460888

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The IUPAC name of 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine (CID 157493380) is 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine.
What is the SMILES notation for 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The canonical SMILES for 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is CSc1nc(Sc2n[nH]c(-c3cc(C)cc(C)c3)n2)cc(Sc2n[nH]c(-c3cc(C)cc(C(F)(F)F)c3)n2)n1.CSc1nc(Sc2n[nH]c(-c3cc(C)cc(Cl)c3)n2)cc(Sc2n[nH]c(-c3cc(Cl)cc(Cl)c3)n2)n1.
What is the InChIKey of 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
The InChIKey is BXNQMSSMDGPMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8S3.C22H15Cl3N8S3/c1-12-5-13(2)7-15(6-12)20-31-23(35-33-20)38-18-11-19(30-22(29-18)37-4)39-24-32-21(34-36-24)16-8-14(3)9-17(10-16)25(26,27)28;1-10-3-11(5-13(23)4-10)18-28-21(32-30-18)35-16-9-17(27-20(26-16)34-2)36-22-29-19(31-33-22)12-6-14(24)8-15(25)7-12/h5-11H,1-4H3,(H,31,33,35)(H,32,34,36);3-9H,1-2H3,(H,28,30,32)(H,29,31,33).
What are the key properties of 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine?
4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine has a molecular weight of 1180.67 g/mol, XLogP of 14.35, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chloro-5-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-6-[[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanylpyrimidine;4-[[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-methylsulfanyl-6-[[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]pyrimidine is sourced from PubChem (CID 157493380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).