3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one

C9H7N3O2 — CID 141226001

IUPAC3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1ccccc1)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H7N3O2/c13-7(6-4-2-1-3-5-6)8-10-9(14)12-11-8/h1-5H,(H2,10,11,12,14)
InChIKeyHZAGXVCXOYYCPQ-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.33
Rot. Bonds2

About 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one

3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 141226001) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID141226001
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1ccccc1)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C9H7N3O2/c13-7(6-4-2-1-3-5-6)8-10-9(14)12-11-8/h1-5H,(H2,10,11,12,14)
InChIKeyHZAGXVCXOYYCPQ-UHFFFAOYSA-N
XLogP0.33
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one (CID 141226001) is 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one is O=C(c1ccccc1)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HZAGXVCXOYYCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-7(6-4-2-1-3-5-6)8-10-9(14)12-11-8/h1-5H,(H2,10,11,12,14).
What are the key properties of 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one?
3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 189.17 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 141226001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).