4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

C7H6BrN3S — CID 130114979

IUPAC4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1nc(Br)c2cccn2n1
InChIInChI=1S/C7H6BrN3S/c1-12-7-9-6(8)5-3-2-4-11(5)10-7/h2-4H,1H3
InChIKeyNFDXYSLOIFNBKI-UHFFFAOYSA-N
MW244.12 g/mol
LogP2.21
Rot. Bonds1

About 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 130114979) has the molecular formula C7H6BrN3S and a molecular weight of 244.12 g/mol. Its IUPAC name is 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID130114979
Molecular FormulaC7H6BrN3S
Molecular Weight244.12 g/mol
Exact Mass242.95
IUPAC Name4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1nc(Br)c2cccn2n1
InChIInChI=1S/C7H6BrN3S/c1-12-7-9-6(8)5-3-2-4-11(5)10-7/h2-4H,1H3
InChIKeyNFDXYSLOIFNBKI-UHFFFAOYSA-N
XLogP2.21
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (CID 130114979) is 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is CSc1nc(Br)c2cccn2n1.
What is the InChIKey of 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is NFDXYSLOIFNBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3S/c1-12-7-9-6(8)5-3-2-4-11(5)10-7/h2-4H,1H3.
What are the key properties of 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 244.12 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 130114979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).