5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

C8H8BrN3S — CID 66712193

IUPAC5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncc2c(Br)c(C)cn2n1
InChIInChI=1S/C8H8BrN3S/c1-5-4-12-6(7(5)9)3-10-8(11-12)13-2/h3-4H,1-2H3
InChIKeySSFYTXGPKHNVNQ-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.52
Rot. Bonds1

About 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine

5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (PubChem CID 66712193) has the molecular formula C8H8BrN3S and a molecular weight of 258.14 g/mol. Its IUPAC name is 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
PubChem CID66712193
Molecular FormulaC8H8BrN3S
Molecular Weight258.14 g/mol
Exact Mass256.96
IUPAC Name5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine
SMILESCSc1ncc2c(Br)c(C)cn2n1
InChIInChI=1S/C8H8BrN3S/c1-5-4-12-6(7(5)9)3-10-8(11-12)13-2/h3-4H,1-2H3
InChIKeySSFYTXGPKHNVNQ-UHFFFAOYSA-N
XLogP2.52
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine (CID 66712193) is 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is CSc1ncc2c(Br)c(C)cn2n1.
What is the InChIKey of 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is SSFYTXGPKHNVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S/c1-5-4-12-6(7(5)9)3-10-8(11-12)13-2/h3-4H,1-2H3.
What are the key properties of 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine?
5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 258.14 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-2-methylsulfanylpyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 66712193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).