5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

C8H8BrN3S — CID 130116026

IUPAC5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncnn2ccc(CBr)c12
InChIInChI=1S/C8H8BrN3S/c1-13-8-7-6(4-9)2-3-12(7)11-5-10-8/h2-3,5H,4H2,1H3
InChIKeyDRHWUYKHAWWPTO-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.35
Rot. Bonds2

About 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 130116026) has the molecular formula C8H8BrN3S and a molecular weight of 258.14 g/mol. Its IUPAC name is 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID130116026
Molecular FormulaC8H8BrN3S
Molecular Weight258.14 g/mol
Exact Mass256.96
IUPAC Name5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncnn2ccc(CBr)c12
InChIInChI=1S/C8H8BrN3S/c1-13-8-7-6(4-9)2-3-12(7)11-5-10-8/h2-3,5H,4H2,1H3
InChIKeyDRHWUYKHAWWPTO-UHFFFAOYSA-N
XLogP2.35
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (CID 130116026) is 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is CSc1ncnn2ccc(CBr)c12.
What is the InChIKey of 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is DRHWUYKHAWWPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S/c1-13-8-7-6(4-9)2-3-12(7)11-5-10-8/h2-3,5H,4H2,1H3.
What are the key properties of 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 258.14 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 130116026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).