2-phenyl-4H-1,2,4-triazol-3-one

C8H7N3O — CID 135537082

IUPAC2-phenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-c1ccccc1
InChIInChI=1S/C8H7N3O/c12-8-9-6-10-11(8)7-4-2-1-3-5-7/h1-6H,(H,9,10,12)
InChIKeyFMCSQSRRTBWAFT-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.56
Rot. Bonds1

About 2-phenyl-4H-1,2,4-triazol-3-one

2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 135537082) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID135537082
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name2-phenyl-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1-c1ccccc1
InChIInChI=1S/C8H7N3O/c12-8-9-6-10-11(8)7-4-2-1-3-5-7/h1-6H,(H,9,10,12)
InChIKeyFMCSQSRRTBWAFT-UHFFFAOYSA-N
XLogP0.56
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-phenyl-4H-1,2,4-triazol-3-one (CID 135537082) is 2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-phenyl-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1-c1ccccc1.
What is the InChIKey of 2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is FMCSQSRRTBWAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c12-8-9-6-10-11(8)7-4-2-1-3-5-7/h1-6H,(H,9,10,12).
What are the key properties of 2-phenyl-4H-1,2,4-triazol-3-one?
2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 161.16 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135537082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).