4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole

C17H12ClFN4S3 — CID 2744116

IUPAC4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole
SMILESCn1c(SCc2c(F)cccc2Cl)nnc1-c1csc(-c2cccs2)n1
InChIInChI=1S/C17H12ClFN4S3/c1-23-15(13-9-25-16(20-13)14-6-3-7-24-14)21-22-17(23)26-8-10-11(18)4-2-5-12(10)19/h2-7,9H,8H2,1H3
InChIKeyUFLDDOVYKQCMSV-UHFFFAOYSA-N
MW422.96 g/mol
LogP5.75
Rot. Bonds5

About 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole

4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole (PubChem CID 2744116) has the molecular formula C17H12ClFN4S3 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole
PubChem CID2744116
Molecular FormulaC17H12ClFN4S3
Molecular Weight422.96 g/mol
Exact Mass421.99
IUPAC Name4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole
SMILESCn1c(SCc2c(F)cccc2Cl)nnc1-c1csc(-c2cccs2)n1
InChIInChI=1S/C17H12ClFN4S3/c1-23-15(13-9-25-16(20-13)14-6-3-7-24-14)21-22-17(23)26-8-10-11(18)4-2-5-12(10)19/h2-7,9H,8H2,1H3
InChIKeyUFLDDOVYKQCMSV-UHFFFAOYSA-N
XLogP5.75
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-Phenyl-1,3-thiazol-4-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 2122833
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
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-methyl-5-(thiophen-2-yl)-4H-1,2,4-triazole
CID 662645
3-(4-Isopropylthiazol-2-yl)-6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 46203175
5-[(E)-1-[2-butyl-3-[(2-chlorophenyl)methyl]-5-fluoroimidazol-4-yl]-3-thiophen-2-ylprop-1-en-2-yl]-2H-tetrazole
CID 44209755
4-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole
CID 53564290
2-(4-fluorophenyl)-4-[(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-1,3-thiazole
CID 53575445
4-(5-Benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-2-(thiophen-3-ylmethyl)-1,3-thiazole
CID 2824253
4-methyl-3-(methylsulfanyl)-5-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole
CID 1478848
2-[5-[(2-Chlorobenzyl)thio]-4-(2-thenyl)-1,2,4-triazol-3-yl]pyridine
CID 44620934
4-[5-[(2-Chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole
CID 2824213
4-(4-Chlorophenyl)-2-[[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanylmethyl]-1,3-thiazole
CID 2821283

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole?
The IUPAC name of 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole (CID 2744116) is 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole.
What is the SMILES notation for 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole?
The canonical SMILES for 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole is Cn1c(SCc2c(F)cccc2Cl)nnc1-c1csc(-c2cccs2)n1.
What is the InChIKey of 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole?
The InChIKey is UFLDDOVYKQCMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4S3/c1-23-15(13-9-25-16(20-13)14-6-3-7-24-14)21-22-17(23)26-8-10-11(18)4-2-5-12(10)19/h2-7,9H,8H2,1H3.
What are the key properties of 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole?
4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole has a molecular weight of 422.96 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 2744116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).