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

C16H13ClFN3O — CID 7100274

IUPAC(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESO[C@@](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/t16-/m1/s1
InChIKeyXSPKMOFEAJKMSE-MRXNPFEDSA-N
MW317.75 g/mol
LogP3.01
Rot. Bonds4

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

(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 7100274) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID7100274
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESO[C@@](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/t16-/m1/s1
InChIKeyXSPKMOFEAJKMSE-MRXNPFEDSA-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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Related Compounds

1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
CID 11233774
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile
CID 71301072
(2S)-2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpropan-2-ol
CID 66676543
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
2,2-diethyl-3-(4-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanoic acid
CID 67816989
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpentan-2-ol
CID 139941557
(1S)-1-phenyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)ethanol
CID 40634096
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of (1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (CID 7100274) is (1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is O[C@@](Cn1cncn1)(c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is XSPKMOFEAJKMSE-MRXNPFEDSA-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/t16-/m1/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
(1S)-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 (1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 7100274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).