3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

C22H18FN3O3 — CID 135475931

IUPAC3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(CCc3ccccc3)c(O)cc2O)n1-c1ccccc1F
InChIInChI=1S/C22H18FN3O3/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/h1-9,12-13,27-28H,10-11H2,(H,25,29)
InChIKeySCDBNNSYEXROEQ-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.56
Rot. Bonds5

About 3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one

3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135475931) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
PubChem CID135475931
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2cc(CCc3ccccc3)c(O)cc2O)n1-c1ccccc1F
InChIInChI=1S/C22H18FN3O3/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/h1-9,12-13,27-28H,10-11H2,(H,25,29)
InChIKeySCDBNNSYEXROEQ-UHFFFAOYSA-N
XLogP3.56
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one (CID 135475931) is 3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-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-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is SCDBNNSYEXROEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/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/h1-9,12-13,27-28H,10-11H2,(H,25,29).
What are the key properties of 3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one?
3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 391.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135475931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).