3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

C22H24FN3O3 — CID 135399734

IUPAC3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(CCC3CCCCC3)c(O)cc2O)n1-c1ccccc1F
InChIInChI=1S/C22H24FN3O3/c23-17-8-4-5-9-18(17)26-21(24-25-22(26)29)16-12-15(19(27)13-20(16)28)11-10-14-6-2-1-3-7-14/h4-5,8-9,12-14,27-28H,1-3,6-7,10-11H2,(H,25,29)
InChIKeyAFLQZGPLEZZHAR-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.29
Rot. Bonds5

About 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135399734) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID135399734
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(CCC3CCCCC3)c(O)cc2O)n1-c1ccccc1F
InChIInChI=1S/C22H24FN3O3/c23-17-8-4-5-9-18(17)26-21(24-25-22(26)29)16-12-15(19(27)13-20(16)28)11-10-14-6-2-1-3-7-14/h4-5,8-9,12-14,27-28H,1-3,6-7,10-11H2,(H,25,29)
InChIKeyAFLQZGPLEZZHAR-UHFFFAOYSA-N
XLogP4.29
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

CID 135461028
CID 135461028
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CID 935776
CID 135926040
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CID 168272981
CID 168272981
CID 168273229
CID 168273229
CID 168291207
CID 168291207
CID 168291967
CID 168291967
CID 136088932
CID 136088932
CID 135453202
CID 135453202
CID 135475931
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CID 135520450
CID 135520450

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 135399734) is 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2cc(CCC3CCCCC3)c(O)cc2O)n1-c1ccccc1F.
What is the InChIKey of 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is AFLQZGPLEZZHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-17-8-4-5-9-18(17)26-21(24-25-22(26)29)16-12-15(19(27)13-20(16)28)11-10-14-6-2-1-3-7-14/h4-5,8-9,12-14,27-28H,1-3,6-7,10-11H2,(H,25,29).
What are the key properties of 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 397.45 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135399734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).