4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole

C19H12Cl3N3OS — CID 3466569

IUPAC4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESClc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccco2)cc1
InChIInChI=1S/C19H12Cl3N3OS/c20-12-6-8-13(9-7-12)25-18(17-5-2-10-26-17)23-24-19(25)27-11-14-15(21)3-1-4-16(14)22/h1-10H,11H2
InChIKeyPQFZSTHEOKPAIH-UHFFFAOYSA-N
MW436.75 g/mol
LogP6.78
Rot. Bonds5

About 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole

4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (PubChem CID 3466569) has the molecular formula C19H12Cl3N3OS and a molecular weight of 436.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
PubChem CID3466569
Molecular FormulaC19H12Cl3N3OS
Molecular Weight436.75 g/mol
Exact Mass434.98
IUPAC Name4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
SMILESClc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccco2)cc1
InChIInChI=1S/C19H12Cl3N3OS/c20-12-6-8-13(9-7-12)25-18(17-5-2-10-26-17)23-24-19(25)27-11-14-15(21)3-1-4-16(14)22/h1-10H,11H2
InChIKeyPQFZSTHEOKPAIH-UHFFFAOYSA-N
XLogP6.78
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 5092108
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
3-[3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 39537793
3-[(2,6-dichlorophenyl)methylsulfanyl]-4,5-bis(4-methoxyphenyl)-1,2,4-triazole
CID 2042822
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 2045884
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2045332
2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2048443
N-(4-bromophenyl)-2-[[4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2042905
3-[(4-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 580582
3-[(4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazole
CID 7112522
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 3136390
3-[(4-bromophenyl)methylsulfanyl]-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
CID 555677

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The IUPAC name of 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole (CID 3466569) is 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is Clc1ccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2-c2ccco2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
The InChIKey is PQFZSTHEOKPAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N3OS/c20-12-6-8-13(9-7-12)25-18(17-5-2-10-26-17)23-24-19(25)27-11-14-15(21)3-1-4-16(14)22/h1-10H,11H2.
What are the key properties of 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole?
4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole has a molecular weight of 436.75 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 3466569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).