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

C16H15N3O3 — CID 135520450

IUPAC3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=O
InChIInChI=1S/C16H15N3O3/c1-2-10-5-3-4-6-13(10)19-15(17-18-16(19)22)12-8-7-11(20)9-14(12)21/h3-9,20-21H,2H2,1H3,(H,18,22)
InChIKeyHCGCRPQNPDEWRH-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.20
Rot. Bonds3

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

3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 135520450) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
PubChem CID135520450
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
SMILESCCc1ccccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=O
InChIInChI=1S/C16H15N3O3/c1-2-10-5-3-4-6-13(10)19-15(17-18-16(19)22)12-8-7-11(20)9-14(12)21/h3-9,20-21H,2H2,1H3,(H,18,22)
InChIKeyHCGCRPQNPDEWRH-UHFFFAOYSA-N
XLogP2.20
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.20
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-(2-ethylphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one (CID 135520450) is 3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one is CCc1ccccc1-n1c(-c2ccc(O)cc2O)n[nH]c1=O.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is HCGCRPQNPDEWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-10-5-3-4-6-13(10)19-15(17-18-16(19)22)12-8-7-11(20)9-14(12)21/h3-9,20-21H,2H2,1H3,(H,18,22).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 297.31 g/mol, XLogP of 2.20, 3 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-(2-ethylphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135520450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).