4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole

C19H18Cl2FN3S — CID 70502377

IUPAC4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole
SMILESCC(SCC(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2FN3S/c1-13(14-2-6-16(20)7-3-14)26-12-19(22,10-18-11-23-25-24-18)15-4-8-17(21)9-5-15/h2-9,11,13H,10,12H2,1H3,(H,23,24,25)
InChIKeyKWTSNGWBBABFJL-UHFFFAOYSA-N
MW410.35 g/mol
LogP6.01
Rot. Bonds7

About 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole

4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole (PubChem CID 70502377) has the molecular formula C19H18Cl2FN3S and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole
PubChem CID70502377
Molecular FormulaC19H18Cl2FN3S
Molecular Weight410.35 g/mol
Exact Mass409.06
IUPAC Name4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole
SMILESCC(SCC(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H18Cl2FN3S/c1-13(14-2-6-16(20)7-3-14)26-12-19(22,10-18-11-23-25-24-18)15-4-8-17(21)9-5-15/h2-9,11,13H,10,12H2,1H3,(H,23,24,25)
InChIKeyKWTSNGWBBABFJL-UHFFFAOYSA-N
XLogP6.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole?
The IUPAC name of 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole (CID 70502377) is 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole is CC(SCC(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole?
The InChIKey is KWTSNGWBBABFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3S/c1-13(14-2-6-16(20)7-3-14)26-12-19(22,10-18-11-23-25-24-18)15-4-8-17(21)9-5-15/h2-9,11,13H,10,12H2,1H3,(H,23,24,25).
What are the key properties of 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole?
4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole has a molecular weight of 410.35 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole is sourced from PubChem (CID 70502377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).