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

C15H13N3O3 — CID 135487465

IUPAC3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1
InChIInChI=1S/C15H13N3O3/c1-9-2-4-10(5-3-9)18-14(16-17-15(18)21)12-7-6-11(19)8-13(12)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyUUTBMTOBGXJTLN-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.95
Rot. Bonds2

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

3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135487465) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID135487465
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1
InChIInChI=1S/C15H13N3O3/c1-9-2-4-10(5-3-9)18-14(16-17-15(18)21)12-7-6-11(19)8-13(12)20/h2-8,19-20H,1H3,(H,17,21)
InChIKeyUUTBMTOBGXJTLN-UHFFFAOYSA-N
XLogP1.95
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one (CID 135487465) is 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is UUTBMTOBGXJTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9-2-4-10(5-3-9)18-14(16-17-15(18)21)12-7-6-11(19)8-13(12)20/h2-8,19-20H,1H3,(H,17,21).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 283.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135487465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).