2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol

C16H13ClFN3O — CID 111113196

IUPAC2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol
SMILESOC(Cn1ncnc1-c1ccccc1Cl)c1ccccc1F
InChIInChI=1S/C16H13ClFN3O/c17-13-7-3-1-5-11(13)16-19-10-20-21(16)9-15(22)12-6-2-4-8-14(12)18/h1-8,10,15,22H,9H2
InChIKeyVZAMVBOENZDEQW-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.47
Rot. Bonds4

About 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol

2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol (PubChem CID 111113196) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol
PubChem CID111113196
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol
SMILESOC(Cn1ncnc1-c1ccccc1Cl)c1ccccc1F
InChIInChI=1S/C16H13ClFN3O/c17-13-7-3-1-5-11(13)16-19-10-20-21(16)9-15(22)12-6-2-4-8-14(12)18/h1-8,10,15,22H,9H2
InChIKeyVZAMVBOENZDEQW-UHFFFAOYSA-N
XLogP3.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol?
The IUPAC name of 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol (CID 111113196) is 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol?
The canonical SMILES for 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol is OC(Cn1ncnc1-c1ccccc1Cl)c1ccccc1F.
What is the InChIKey of 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol?
The InChIKey is VZAMVBOENZDEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-13-7-3-1-5-11(13)16-19-10-20-21(16)9-15(22)12-6-2-4-8-14(12)18/h1-8,10,15,22H,9H2.
What are the key properties of 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol?
2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol has a molecular weight of 317.75 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-1,2,4-triazol-1-yl]-1-(2-fluorophenyl)ethanol is sourced from PubChem (CID 111113196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).