4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide

C13H10N4O2 — CID 68750998

IUPAC4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide
SMILESNC(=O)c1ccc(-c2n[nH]c(=O)c3cccn23)cc1
InChIInChI=1S/C13H10N4O2/c14-11(18)8-3-5-9(6-4-8)12-15-16-13(19)10-2-1-7-17(10)12/h1-7H,(H2,14,18)(H,16,19)
InChIKeyQQCGQHXTMJTFRO-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.79
Rot. Bonds2

About 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide

4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide (PubChem CID 68750998) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide.

Molecular Properties

Compound Name4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide
PubChem CID68750998
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide
SMILESNC(=O)c1ccc(-c2n[nH]c(=O)c3cccn23)cc1
InChIInChI=1S/C13H10N4O2/c14-11(18)8-3-5-9(6-4-8)12-15-16-13(19)10-2-1-7-17(10)12/h1-7H,(H2,14,18)(H,16,19)
InChIKeyQQCGQHXTMJTFRO-UHFFFAOYSA-N
XLogP0.79
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide?
The IUPAC name of 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide (CID 68750998) is 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide.
What is the SMILES notation for 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide?
The canonical SMILES for 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide is NC(=O)c1ccc(-c2n[nH]c(=O)c3cccn23)cc1.
What is the InChIKey of 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide?
The InChIKey is QQCGQHXTMJTFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c14-11(18)8-3-5-9(6-4-8)12-15-16-13(19)10-2-1-7-17(10)12/h1-7H,(H2,14,18)(H,16,19).
What are the key properties of 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide?
4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide has a molecular weight of 254.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-2H-pyrrolo[1,2-d][1,2,4]triazin-4-yl)benzamide is sourced from PubChem (CID 68750998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).