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

C17H14Cl2FN3S — CID 70501768

IUPAC4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole
SMILESFC(CSc1ccc(Cl)cc1)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FN3S/c18-13-3-1-12(2-4-13)17(20,9-15-10-21-23-22-15)11-24-16-7-5-14(19)6-8-16/h1-8,10H,9,11H2,(H,21,22,23)
InChIKeyOSILARMGZBBVIP-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.31
Rot. Bonds6

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

4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole (PubChem CID 70501768) has the molecular formula C17H14Cl2FN3S and a molecular weight of 382.29 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole
PubChem CID70501768
Molecular FormulaC17H14Cl2FN3S
Molecular Weight382.29 g/mol
Exact Mass381.03
IUPAC Name4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole
SMILESFC(CSc1ccc(Cl)cc1)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FN3S/c18-13-3-1-12(2-4-13)17(20,9-15-10-21-23-22-15)11-24-16-7-5-14(19)6-8-16/h1-8,10H,9,11H2,(H,21,22,23)
InChIKeyOSILARMGZBBVIP-UHFFFAOYSA-N
XLogP5.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1,1-bis(4-chlorophenyl)-1-fluoropropan-2-yl]-2H-triazole
CID 70461758
4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole
CID 70501736
4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole
CID 70501965
4-[2-(4-chlorophenyl)-2-(3-chlorothiophen-2-yl)-2-fluoroethyl]-2H-triazole
CID 70502242
4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole
CID 70502252
4-[2-(4-chlorophenyl)-2-fluoro-2-(4-fluorophenyl)ethyl]-2H-triazole
CID 70502260
4-[2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole
CID 70502377
4-[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-2-fluoroethyl]-2H-triazole
CID 70502518
4-[2-(4-chlorophenyl)-2-fluoro-3-(4-fluorophenyl)propyl]-2H-triazole
CID 70502560
4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole
CID 70502651
4-[2-(4-chlorophenyl)-3-(4-ethylphenyl)-2-fluoropropyl]-2H-triazole
CID 70503297
4-[2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-2-fluoropropyl]-2H-triazole
CID 70505518

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole?
The IUPAC name of 4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole (CID 70501768) is 4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole is FC(CSc1ccc(Cl)cc1)(Cc1cn[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole?
The InChIKey is OSILARMGZBBVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3S/c18-13-3-1-12(2-4-13)17(20,9-15-10-21-23-22-15)11-24-16-7-5-14(19)6-8-16/h1-8,10H,9,11H2,(H,21,22,23).
What are the key properties of 4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole?
4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole has a molecular weight of 382.29 g/mol, XLogP of 5.31, 6 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)sulfanyl-2-fluoropropyl]-2H-triazole is sourced from PubChem (CID 70501768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).