4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole

C18H21ClN4S3 — CID 2821283

IUPAC4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole
SMILESCC(C)CSc1nnc(CSCc2nc(-c3ccc(Cl)cc3)cs2)n1C
InChIInChI=1S/C18H21ClN4S3/c1-12(2)8-26-18-22-21-16(23(18)3)10-24-11-17-20-15(9-25-17)13-4-6-14(19)7-5-13/h4-7,9,12H,8,10-11H2,1-3H3
InChIKeyYPUOKOQXDIJFQI-UHFFFAOYSA-N
MW425.05 g/mol
LogP5.77
Rot. Bonds8

About 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole

4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole (PubChem CID 2821283) has the molecular formula C18H21ClN4S3 and a molecular weight of 425.05 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole
PubChem CID2821283
Molecular FormulaC18H21ClN4S3
Molecular Weight425.05 g/mol
Exact Mass424.06
IUPAC Name4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole
SMILESCC(C)CSc1nnc(CSCc2nc(-c3ccc(Cl)cc3)cs2)n1C
InChIInChI=1S/C18H21ClN4S3/c1-12(2)8-26-18-22-21-16(23(18)3)10-24-11-17-20-15(9-25-17)13-4-6-14(19)7-5-13/h4-7,9,12H,8,10-11H2,1-3H3
InChIKeyYPUOKOQXDIJFQI-UHFFFAOYSA-N
XLogP5.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.05
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(2-propynylsulfanyl)-4H-1,2,4-triazole
CID 4268460
5-[5-[3-(6-Chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole
CID 24758481
5-[5-[3-(5-Chlorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole
CID 24758947
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1478785
3-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-5-(4-(thiazol-2-yl)phenyl)-4H-1,2,4-triazole
CID 44576805
5-(4-Chlorophenyl)-3-(2-methylpropylsulfanyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 155564852
5-(4-Chlorophenyl)-3-{[(2-methyl-1,3-thiazol-4-yl)methyl]thio}[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2938698
allyl 4-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl sulfide
CID 3535025
3-Ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 121013902
4-phenyl-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)-1,3-thiazole
CID 2317564
5-(4-Chlorophenyl)-3-(trifluoromethyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2743753
4-[5-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole
CID 2744116

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole (CID 2821283) is 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole is CC(C)CSc1nnc(CSCc2nc(-c3ccc(Cl)cc3)cs2)n1C.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole?
The InChIKey is YPUOKOQXDIJFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4S3/c1-12(2)8-26-18-22-21-16(23(18)3)10-24-11-17-20-15(9-25-17)13-4-6-14(19)7-5-13/h4-7,9,12H,8,10-11H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole?
4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole has a molecular weight of 425.05 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 2821283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).