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

C16H13ClFN3O — CID 4563415

IUPAC1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFN3O/c17-14-5-1-12(2-6-14)16(22,9-21-11-19-10-20-21)13-3-7-15(18)8-4-13/h1-8,10-11,22H,9H2
InChIKeyXSPKMOFEAJKMSE-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.01
Rot. Bonds4

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

1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 4563415) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID4563415
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFN3O/c17-14-5-1-12(2-6-14)16(22,9-21-11-19-10-20-21)13-3-7-15(18)8-4-13/h1-8,10-11,22H,9H2
InChIKeyXSPKMOFEAJKMSE-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (CID 4563415) is 1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)(c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is XSPKMOFEAJKMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-14-5-1-12(2-6-14)16(22,9-21-11-19-10-20-21)13-3-7-15(18)8-4-13/h1-8,10-11,22H,9H2.
What are the key properties of 1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 317.75 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 4563415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).