3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one

C10H9N3O2 — CID 136982080

IUPAC3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(-c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C10H9N3O2/c1-6(14)7-2-4-8(5-3-7)9-11-10(15)13-12-9/h2-5H,1H3,(H2,11,12,13,15)
InChIKeyGAGQKRVMHJJEMW-UHFFFAOYSA-N
MW203.20 g/mol
LogP0.97
Rot. Bonds2

About 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136982080) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136982080
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(=O)c1ccc(-c2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C10H9N3O2/c1-6(14)7-2-4-8(5-3-7)9-11-10(15)13-12-9/h2-5H,1H3,(H2,11,12,13,15)
InChIKeyGAGQKRVMHJJEMW-UHFFFAOYSA-N
XLogP0.97
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136982080) is 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one is CC(=O)c1ccc(-c2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is GAGQKRVMHJJEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-6(14)7-2-4-8(5-3-7)9-11-10(15)13-12-9/h2-5H,1H3,(H2,11,12,13,15).
What are the key properties of 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 203.20 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136982080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).