4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one

C14H10ClN3O3 — CID 135453202

IUPAC4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(O)cc2O)n1-c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O3/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)
InChIKeyYICLQFKKTKLDNP-UHFFFAOYSA-N
MW303.71 g/mol
LogP2.29
Rot. Bonds2

About 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one

4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135453202) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID135453202
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(O)cc2O)n1-c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O3/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)
InChIKeyYICLQFKKTKLDNP-UHFFFAOYSA-N
XLogP2.29
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one (CID 135453202) is 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccc(O)cc2O)n1-c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YICLQFKKTKLDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21).
What are the key properties of 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one?
4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 303.71 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135453202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).