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

C18H16Cl2FN3S — CID 70501736

IUPAC4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole
SMILESFC(CSCc1ccc(Cl)cc1)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2FN3S/c19-15-5-1-13(2-6-15)11-25-12-18(21,9-17-10-22-24-23-17)14-3-7-16(20)8-4-14/h1-8,10H,9,11-12H2,(H,22,23,24)
InChIKeyLZGDDUDZHVOXNM-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.45
Rot. Bonds7

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

4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole (PubChem CID 70501736) has the molecular formula C18H16Cl2FN3S and a molecular weight of 396.32 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole
PubChem CID70501736
Molecular FormulaC18H16Cl2FN3S
Molecular Weight396.32 g/mol
Exact Mass395.04
IUPAC Name4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole
SMILESFC(CSCc1ccc(Cl)cc1)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2FN3S/c19-15-5-1-13(2-6-15)11-25-12-18(21,9-17-10-22-24-23-17)14-3-7-16(20)8-4-14/h1-8,10H,9,11-12H2,(H,22,23,24)
InChIKeyLZGDDUDZHVOXNM-UHFFFAOYSA-N
XLogP5.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.45
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-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole?
The IUPAC name of 4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole (CID 70501736) is 4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole is FC(CSCc1ccc(Cl)cc1)(Cc1cn[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole?
The InChIKey is LZGDDUDZHVOXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3S/c19-15-5-1-13(2-6-15)11-25-12-18(21,9-17-10-22-24-23-17)14-3-7-16(20)8-4-14/h1-8,10H,9,11-12H2,(H,22,23,24).
What are the key properties of 4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole?
4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole has a molecular weight of 396.32 g/mol, XLogP of 5.45, 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-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole is sourced from PubChem (CID 70501736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).