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

C18H16Cl2FN3S — CID 70501735

IUPAC1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole
SMILESFC(CSCc1ccc(Cl)cc1)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2FN3S/c19-16-5-1-14(2-6-16)11-25-13-18(21,12-24-10-9-22-23-24)15-3-7-17(20)8-4-15/h1-10H,11-13H2
InChIKeyKEUSUVJTZSGKPT-UHFFFAOYSA-N
MW396.32 g/mol
LogP5.38
Rot. Bonds7

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

1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole (PubChem CID 70501735) has the molecular formula C18H16Cl2FN3S and a molecular weight of 396.32 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole
PubChem CID70501735
Molecular FormulaC18H16Cl2FN3S
Molecular Weight396.32 g/mol
Exact Mass395.04
IUPAC Name1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole
SMILESFC(CSCc1ccc(Cl)cc1)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C18H16Cl2FN3S/c19-16-5-1-14(2-6-16)11-25-13-18(21,12-24-10-9-22-23-24)15-3-7-17(20)8-4-15/h1-10H,11-13H2
InChIKeyKEUSUVJTZSGKPT-UHFFFAOYSA-N
XLogP5.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole (CID 70501735) is 1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole is FC(CSCc1ccc(Cl)cc1)(Cn1ccnn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole?
The InChIKey is KEUSUVJTZSGKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3S/c19-16-5-1-14(2-6-16)11-25-13-18(21,12-24-10-9-22-23-24)15-3-7-17(20)8-4-15/h1-10H,11-13H2.
What are the key properties of 1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole?
1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole has a molecular weight of 396.32 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]triazole is sourced from PubChem (CID 70501735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).