1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline

C13H14N4S — CID 6460246

IUPAC1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2c(SC(C)C)nc3ccccc3n12
InChIInChI=1S/C13H14N4S/c1-8(2)18-13-12-16-15-9(3)17(12)11-7-5-4-6-10(11)14-13/h4-8H,1-3H3
InChIKeyRJVVPDRNYMDWMF-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.09
Rot. Bonds2

About 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline

1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 6460246) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID6460246
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2c(SC(C)C)nc3ccccc3n12
InChIInChI=1S/C13H14N4S/c1-8(2)18-13-12-16-15-9(3)17(12)11-7-5-4-6-10(11)14-13/h4-8H,1-3H3
InChIKeyRJVVPDRNYMDWMF-UHFFFAOYSA-N
XLogP3.09
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline (CID 6460246) is 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nnc2c(SC(C)C)nc3ccccc3n12.
What is the InChIKey of 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is RJVVPDRNYMDWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-8(2)18-13-12-16-15-9(3)17(12)11-7-5-4-6-10(11)14-13/h4-8H,1-3H3.
What are the key properties of 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline?
1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 258.35 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-propan-2-ylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 6460246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).