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

C13H15ClFN3S — CID 70502252

IUPAC4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole
SMILESCCSCC(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClFN3S/c1-2-19-9-13(15,7-12-8-16-18-17-12)10-3-5-11(14)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,16,17,18)
InChIKeyOTZBVQOQVZSVHN-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.62
Rot. Bonds6

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

4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole (PubChem CID 70502252) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole
PubChem CID70502252
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC Name4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole
SMILESCCSCC(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClFN3S/c1-2-19-9-13(15,7-12-8-16-18-17-12)10-3-5-11(14)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,16,17,18)
InChIKeyOTZBVQOQVZSVHN-UHFFFAOYSA-N
XLogP3.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole?
The IUPAC name of 4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole (CID 70502252) is 4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole is CCSCC(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole?
The InChIKey is OTZBVQOQVZSVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-2-19-9-13(15,7-12-8-16-18-17-12)10-3-5-11(14)6-4-10/h3-6,8H,2,7,9H2,1H3,(H,16,17,18).
What are the key properties of 4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole?
4-[2-(4-chlorophenyl)-3-ethylsulfanyl-2-fluoropropyl]-2H-triazole has a molecular weight of 299.80 g/mol, XLogP of 3.62, 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-ethylsulfanyl-2-fluoropropyl]-2H-triazole is sourced from PubChem (CID 70502252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).