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

C13H15ClFN3S — CID 70502251

IUPAC1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole
SMILESCCSCC(F)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClFN3S/c1-2-19-10-13(15,9-18-8-7-16-17-18)11-3-5-12(14)6-4-11/h3-8H,2,9-10H2,1H3
InChIKeyRQAVFPXPFITDGO-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.55
Rot. Bonds6

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

1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole (PubChem CID 70502251) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole
PubChem CID70502251
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC Name1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole
SMILESCCSCC(F)(Cn1ccnn1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClFN3S/c1-2-19-10-13(15,9-18-8-7-16-17-18)11-3-5-12(14)6-4-11/h3-8H,2,9-10H2,1H3
InChIKeyRQAVFPXPFITDGO-UHFFFAOYSA-N
XLogP3.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.55
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-ethylsulfanyl-2-fluoropropyl]triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole (CID 70502251) is 1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole is CCSCC(F)(Cn1ccnn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole?
The InChIKey is RQAVFPXPFITDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-2-19-10-13(15,9-18-8-7-16-17-18)11-3-5-12(14)6-4-11/h3-8H,2,9-10H2,1H3.
What are the key properties of 1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole?
1-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]triazole has a molecular weight of 299.80 g/mol, XLogP of 3.55, 6 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-ethylsulfanyl-2-fluoropropyl]triazole is sourced from PubChem (CID 70502251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).