4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole

C15H13ClFN3S — CID 70502651

IUPAC4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole
SMILESCc1sccc1C(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClFN3S/c1-10-14(6-7-21-10)15(17,8-13-9-18-20-19-13)11-2-4-12(16)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,20)
InChIKeyGGEGTGIOGUFZTK-UHFFFAOYSA-N
MW321.81 g/mol
LogP4.28
Rot. Bonds4

About 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole

4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole (PubChem CID 70502651) has the molecular formula C15H13ClFN3S and a molecular weight of 321.81 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole
PubChem CID70502651
Molecular FormulaC15H13ClFN3S
Molecular Weight321.81 g/mol
Exact Mass321.05
IUPAC Name4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole
SMILESCc1sccc1C(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClFN3S/c1-10-14(6-7-21-10)15(17,8-13-9-18-20-19-13)11-2-4-12(16)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,20)
InChIKeyGGEGTGIOGUFZTK-UHFFFAOYSA-N
XLogP4.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-chlorophenyl)-3-[(4-chlorophenyl)methylsulfanyl]-2-fluoropropyl]-2H-triazole
CID 70501736
4-[2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-2-fluoropropyl]-2H-triazole
CID 70501768
4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole
CID 70501965
4-[2-(4-chlorophenyl)-2-fluoro-3-(2H-triazol-4-yl)propyl]-2H-triazole
CID 70502062
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)-3-[1-(4-chlorophenyl)ethylsulfanyl]-2-fluoropropyl]-2H-triazole
CID 70502377
1-[2-(4-Chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]triazole
CID 70502650
4-[2-(4-chlorophenyl)-3-(3-chlorothiophen-2-yl)-2-fluoropropyl]-2H-triazole
CID 70505518
1-[5-[5-[(4-chlorophenyl)methyl]thiophen-2-yl]-2H-triazol-4-yl]-N-methylmethanimine
CID 146557234
4-[2-(3-methylthiophen-2-yl)ethyl]-2H-triazole
CID 112718188
4-[2-(3-methylthiophen-2-yl)propyl]-2H-triazole
CID 112718190

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole (CID 70502651) is 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole is Cc1sccc1C(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole?
The InChIKey is GGEGTGIOGUFZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3S/c1-10-14(6-7-21-10)15(17,8-13-9-18-20-19-13)11-2-4-12(16)5-3-11/h2-7,9H,8H2,1H3,(H,18,19,20).
What are the key properties of 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole?
4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole has a molecular weight of 321.81 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2-fluoro-2-(2-methylthiophen-3-yl)ethyl]-2H-triazole is sourced from PubChem (CID 70502651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).