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

C10H11N3O — CID 137200434

IUPAC2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one
SMILESCCc1ccccc1-n1nc[nH]c1=O
InChIInChI=1S/C10H11N3O/c1-2-8-5-3-4-6-9(8)13-10(14)11-7-12-13/h3-7H,2H2,1H3,(H,11,12,14)
InChIKeyCXHXFQVGQPIDGY-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.12
Rot. Bonds2

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

2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one (PubChem CID 137200434) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one
PubChem CID137200434
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one
SMILESCCc1ccccc1-n1nc[nH]c1=O
InChIInChI=1S/C10H11N3O/c1-2-8-5-3-4-6-9(8)13-10(14)11-7-12-13/h3-7H,2H2,1H3,(H,11,12,14)
InChIKeyCXHXFQVGQPIDGY-UHFFFAOYSA-N
XLogP1.12
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-(2-ethylphenyl)pyrazol-3-yl]pyrimidine
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4-(chloromethyl)-1-(2-ethylphenyl)-5-methylpyrazole
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1-(2-ethylphenyl)-4,5-dimethyltriazole
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1-(2-ethylphenyl)-3,5-dimethylpyrazole
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2-[2-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetamide
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1-(2-ethylphenyl)pyrrolidine-2,5-dione
CID 17035334
[1-(2-ethylphenyl)-5-propan-2-ylpyrazol-4-yl]methanamine
CID 82293937
(6S)-1-(2-ethylphenyl)-6-methyl-6,7-dihydro-5H-indazol-4-one
CID 124634303
[1-(2-ethylphenyl)-5-methylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 82528703
(1S,4S,8R,11S)-6,13-bis(2-ethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-2,9-diene-5,7,12,14-tetrone
CID 28740554
1-(2-ethylphenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43154900

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one (CID 137200434) is 2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one is CCc1ccccc1-n1nc[nH]c1=O.
What is the InChIKey of 2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one?
The InChIKey is CXHXFQVGQPIDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-2-8-5-3-4-6-9(8)13-10(14)11-7-12-13/h3-7H,2H2,1H3,(H,11,12,14).
What are the key properties of 2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one?
2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one has a molecular weight of 189.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137200434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).