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

C16H15ClFN3S — CID 70501965

IUPAC4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole
SMILESCc1sccc1CC(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClFN3S/c1-11-12(6-7-22-11)8-16(18,9-15-10-19-21-20-15)13-2-4-14(17)5-3-13/h2-7,10H,8-9H2,1H3,(H,19,20,21)
InChIKeyKJILIQGGQBLAHF-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.48
Rot. Bonds5

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

4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole (PubChem CID 70501965) has the molecular formula C16H15ClFN3S and a molecular weight of 335.84 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole
PubChem CID70501965
Molecular FormulaC16H15ClFN3S
Molecular Weight335.84 g/mol
Exact Mass335.07
IUPAC Name4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole
SMILESCc1sccc1CC(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClFN3S/c1-11-12(6-7-22-11)8-16(18,9-15-10-19-21-20-15)13-2-4-14(17)5-3-13/h2-7,10H,8-9H2,1H3,(H,19,20,21)
InChIKeyKJILIQGGQBLAHF-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole?
The IUPAC name of 4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole (CID 70501965) is 4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole is Cc1sccc1CC(F)(Cc1cn[nH]n1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole?
The InChIKey is KJILIQGGQBLAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3S/c1-11-12(6-7-22-11)8-16(18,9-15-10-19-21-20-15)13-2-4-14(17)5-3-13/h2-7,10H,8-9H2,1H3,(H,19,20,21).
What are the key properties of 4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole?
4-[2-(4-chlorophenyl)-2-fluoro-3-(2-methylthiophen-3-yl)propyl]-2H-triazole has a molecular weight of 335.84 g/mol, XLogP of 4.48, 5 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-3-(2-methylthiophen-3-yl)propyl]-2H-triazole is sourced from PubChem (CID 70501965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).