10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione

C12H12N4O3 — CID 172914405

IUPAC10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
SMILESO=c1[nH]nc2n(CCCO)c3ccccc3n2c1=O
InChIInChI=1S/C12H12N4O3/c17-7-3-6-15-8-4-1-2-5-9(8)16-11(19)10(18)13-14-12(15)16/h1-2,4-5,17H,3,6-7H2,(H,13,18)
InChIKeyBKRWWHVTSXBVEV-UHFFFAOYSA-N
MW260.25 g/mol
LogP-0.28
Rot. Bonds3

About 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione

10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione (PubChem CID 172914405) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione.

Molecular Properties

Compound Name10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
PubChem CID172914405
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione
SMILESO=c1[nH]nc2n(CCCO)c3ccccc3n2c1=O
InChIInChI=1S/C12H12N4O3/c17-7-3-6-15-8-4-1-2-5-9(8)16-11(19)10(18)13-14-12(15)16/h1-2,4-5,17H,3,6-7H2,(H,13,18)
InChIKeyBKRWWHVTSXBVEV-UHFFFAOYSA-N
XLogP-0.28
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?
The IUPAC name of 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione (CID 172914405) is 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione.
What is the SMILES notation for 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?
The canonical SMILES for 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione is O=c1[nH]nc2n(CCCO)c3ccccc3n2c1=O.
What is the InChIKey of 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?
The InChIKey is BKRWWHVTSXBVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-7-3-6-15-8-4-1-2-5-9(8)16-11(19)10(18)13-14-12(15)16/h1-2,4-5,17H,3,6-7H2,(H,13,18).
What are the key properties of 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione?
10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione has a molecular weight of 260.25 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-hydroxypropyl)-2H-[1,2,4]triazino[4,3-a]benzimidazole-3,4-dione is sourced from PubChem (CID 172914405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).