3-phenyl-4H-triazol-5-one

C8H7N3O — CID 22337494

IUPAC3-phenyl-4H-triazol-5-one
SMILESO=C1CN(c2ccccc2)N=N1
InChIInChI=1S/C8H7N3O/c12-8-6-11(10-9-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyAITONNZGADUAJV-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.40
Rot. Bonds1

About 3-phenyl-4H-triazol-5-one

3-phenyl-4H-triazol-5-one (PubChem CID 22337494) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 3-phenyl-4H-triazol-5-one.

Molecular Properties

Compound Name3-phenyl-4H-triazol-5-one
PubChem CID22337494
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name3-phenyl-4H-triazol-5-one
SMILESO=C1CN(c2ccccc2)N=N1
InChIInChI=1S/C8H7N3O/c12-8-6-11(10-9-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyAITONNZGADUAJV-UHFFFAOYSA-N
XLogP1.40
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4H-triazol-5-one?
The IUPAC name of 3-phenyl-4H-triazol-5-one (CID 22337494) is 3-phenyl-4H-triazol-5-one.
What is the SMILES notation for 3-phenyl-4H-triazol-5-one?
The canonical SMILES for 3-phenyl-4H-triazol-5-one is O=C1CN(c2ccccc2)N=N1.
What is the InChIKey of 3-phenyl-4H-triazol-5-one?
The InChIKey is AITONNZGADUAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c12-8-6-11(10-9-8)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 3-phenyl-4H-triazol-5-one?
3-phenyl-4H-triazol-5-one has a molecular weight of 161.16 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4H-triazol-5-one is sourced from PubChem (CID 22337494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).