5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C8H9N3OS — CID 137185978

IUPAC5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCSc1nn2ccc(C)c2c(=O)[nH]1
InChIInChI=1S/C8H9N3OS/c1-5-3-4-11-6(5)7(12)9-8(10-11)13-2/h3-4H,1-2H3,(H,9,10,12)
InChIKeyBDDQLGILYMXKMD-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.05
Rot. Bonds1

About 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137185978) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137185978
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Name5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCSc1nn2ccc(C)c2c(=O)[nH]1
InChIInChI=1S/C8H9N3OS/c1-5-3-4-11-6(5)7(12)9-8(10-11)13-2/h3-4H,1-2H3,(H,9,10,12)
InChIKeyBDDQLGILYMXKMD-UHFFFAOYSA-N
XLogP1.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137185978) is 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CSc1nn2ccc(C)c2c(=O)[nH]1.
What is the InChIKey of 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BDDQLGILYMXKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c1-5-3-4-11-6(5)7(12)9-8(10-11)13-2/h3-4H,1-2H3,(H,9,10,12).
What are the key properties of 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 195.25 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-methylsulfanyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137185978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).