(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate

C8H7N3O2S — CID 176754535

IUPAC(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate
SMILESCSc1ncc2ccc(OC=O)n2n1
InChIInChI=1S/C8H7N3O2S/c1-14-8-9-4-6-2-3-7(13-5-12)11(6)10-8/h2-5H,1H3
InChIKeySQRYQPMMIUOQEH-UHFFFAOYSA-N
MW209.23 g/mol
LogP0.99
Rot. Bonds3

About (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate

(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate (PubChem CID 176754535) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate.

Molecular Properties

Compound Name(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate
PubChem CID176754535
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate
SMILESCSc1ncc2ccc(OC=O)n2n1
InChIInChI=1S/C8H7N3O2S/c1-14-8-9-4-6-2-3-7(13-5-12)11(6)10-8/h2-5H,1H3
InChIKeySQRYQPMMIUOQEH-UHFFFAOYSA-N
XLogP0.99
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate?
The IUPAC name of (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate (CID 176754535) is (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate.
What is the SMILES notation for (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate?
The canonical SMILES for (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate is CSc1ncc2ccc(OC=O)n2n1.
What is the InChIKey of (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate?
The InChIKey is SQRYQPMMIUOQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-14-8-9-4-6-2-3-7(13-5-12)11(6)10-8/h2-5H,1H3.
What are the key properties of (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate?
(2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate has a molecular weight of 209.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazin-7-yl) formate is sourced from PubChem (CID 176754535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).