3H-pyrrolo[1,2-d][1,2,4]triazin-4-one

C6H5N3O — CID 11116118

IUPAC3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESO=c1[nH]ncc2cccn12
InChIInChI=1S/C6H5N3O/c10-6-8-7-4-5-2-1-3-9(5)6/h1-4H,(H,8,10)
InChIKeyOQRPWJFDQXSBRH-UHFFFAOYSA-N
MW135.13 g/mol
LogP0.02
Rot. Bonds

About 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one

3H-pyrrolo[1,2-d][1,2,4]triazin-4-one (PubChem CID 11116118) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
PubChem CID11116118
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name3H-pyrrolo[1,2-d][1,2,4]triazin-4-one
SMILESO=c1[nH]ncc2cccn12
InChIInChI=1S/C6H5N3O/c10-6-8-7-4-5-2-1-3-9(5)6/h1-4H,(H,8,10)
InChIKeyOQRPWJFDQXSBRH-UHFFFAOYSA-N
XLogP0.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The IUPAC name of 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one (CID 11116118) is 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one.
What is the SMILES notation for 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The canonical SMILES for 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one is O=c1[nH]ncc2cccn12.
What is the InChIKey of 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
The InChIKey is OQRPWJFDQXSBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c10-6-8-7-4-5-2-1-3-9(5)6/h1-4H,(H,8,10).
What are the key properties of 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one?
3H-pyrrolo[1,2-d][1,2,4]triazin-4-one has a molecular weight of 135.13 g/mol, XLogP of 0.02, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyrrolo[1,2-d][1,2,4]triazin-4-one is sourced from PubChem (CID 11116118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).