2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol

C13H14Cl2FN3O — CID 22138590

IUPAC2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol
SMILESCC(F)C(c1ncn(CCO)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FN3O/c1-8(16)12(10-3-2-9(14)6-11(10)15)13-17-7-19(18-13)4-5-20/h2-3,6-8,12,20H,4-5H2,1H3
InChIKeyOXXAHSMHUVMKHE-UHFFFAOYSA-N
MW318.18 g/mol
LogP3.07
Rot. Bonds5

About 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol

2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 22138590) has the molecular formula C13H14Cl2FN3O and a molecular weight of 318.18 g/mol. Its IUPAC name is 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID22138590
Molecular FormulaC13H14Cl2FN3O
Molecular Weight318.18 g/mol
Exact Mass317.05
IUPAC Name2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol
SMILESCC(F)C(c1ncn(CCO)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2FN3O/c1-8(16)12(10-3-2-9(14)6-11(10)15)13-17-7-19(18-13)4-5-20/h2-3,6-8,12,20H,4-5H2,1H3
InChIKeyOXXAHSMHUVMKHE-UHFFFAOYSA-N
XLogP3.07
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol (CID 22138590) is 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol is CC(F)C(c1ncn(CCO)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is OXXAHSMHUVMKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3O/c1-8(16)12(10-3-2-9(14)6-11(10)15)13-17-7-19(18-13)4-5-20/h2-3,6-8,12,20H,4-5H2,1H3.
What are the key properties of 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol?
2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 318.18 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,4-dichlorophenyl)-2-fluoropropyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 22138590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).