(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate

C13H11N3O4S — CID 135772775

IUPAC(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccn3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C13H11N3O4S/c1-9-2-4-10(5-3-9)21(18,19)20-11-6-7-16-12(11)13(17)14-8-15-16/h2-8H,1H3,(H,14,15,17)
InChIKeyCFJDFLKDKZYBCQ-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.10
Rot. Bonds3

About (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate

(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate (PubChem CID 135772775) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate
PubChem CID135772775
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccn3nc[nH]c(=O)c23)cc1
InChIInChI=1S/C13H11N3O4S/c1-9-2-4-10(5-3-9)21(18,19)20-11-6-7-16-12(11)13(17)14-8-15-16/h2-8H,1H3,(H,14,15,17)
InChIKeyCFJDFLKDKZYBCQ-UHFFFAOYSA-N
XLogP1.10
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate (CID 135772775) is (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccn3nc[nH]c(=O)c23)cc1.
What is the InChIKey of (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate?
The InChIKey is CFJDFLKDKZYBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-9-2-4-10(5-3-9)21(18,19)20-11-6-7-16-12(11)13(17)14-8-15-16/h2-8H,1H3,(H,14,15,17).
What are the key properties of (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate?
(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate has a molecular weight of 305.31 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-5-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 135772775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).