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

C16H13ClFN3O — CID 70490413

IUPAC2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
SMILESOC(c1ccc(F)cc1)C(c1ncn[nH]1)c1ccccc1Cl
InChIInChI=1S/C16H13ClFN3O/c17-13-4-2-1-3-12(13)14(16-19-9-20-21-16)15(22)10-5-7-11(18)8-6-10/h1-9,14-15,22H,(H,19,20,21)
InChIKeyHAXOXKDSEOZIDF-UHFFFAOYSA-N
MW317.75 g/mol
LogP3.46
Rot. Bonds4

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

2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol (PubChem CID 70490413) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
PubChem CID70490413
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol
SMILESOC(c1ccc(F)cc1)C(c1ncn[nH]1)c1ccccc1Cl
InChIInChI=1S/C16H13ClFN3O/c17-13-4-2-1-3-12(13)14(16-19-9-20-21-16)15(22)10-5-7-11(18)8-6-10/h1-9,14-15,22H,(H,19,20,21)
InChIKeyHAXOXKDSEOZIDF-UHFFFAOYSA-N
XLogP3.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2-chlorophenyl)-1-(4-fluorophenyl)propan-2-ol
CID 138490054
(4-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 65362903
2-(2-chloro-6-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 65363109
1-(2-chlorophenyl)-2-(ethylamino)-2-(4-fluorophenyl)ethanol
CID 143719809
2-(4-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanol
CID 65362826
(R)-phenyl(1H-1,2,4-triazol-5-yl)methanol
CID 40540193
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051
2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 70540880
N-[(2-chloro-4-fluorophenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 106282271
(2S)-2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 94888605
(1R)-N-[1-(2-chlorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350627
3-amino-1-(2-chlorophenyl)-2-(3,5-difluorophenyl)propan-1-ol
CID 65189186

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol?
The IUPAC name of 2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol (CID 70490413) is 2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol.
What is the SMILES notation for 2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol?
The canonical SMILES for 2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol is OC(c1ccc(F)cc1)C(c1ncn[nH]1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol?
The InChIKey is HAXOXKDSEOZIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c17-13-4-2-1-3-12(13)14(16-19-9-20-21-16)15(22)10-5-7-11(18)8-6-10/h1-9,14-15,22H,(H,19,20,21).
What are the key properties of 2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol?
2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol has a molecular weight of 317.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanol is sourced from PubChem (CID 70490413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).