2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid

C8H8N4O2S2 — CID 68592634

IUPAC2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid
SMILESCSc1nc(SC)n2cc(C(=O)O)nc2n1
InChIInChI=1S/C8H8N4O2S2/c1-15-7-10-6-9-4(5(13)14)3-12(6)8(11-7)16-2/h3H,1-2H3,(H,13,14)
InChIKeyMHYRSEGVFMBXOQ-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.27
Rot. Bonds3

About 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid

2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid (PubChem CID 68592634) has the molecular formula C8H8N4O2S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid.

Molecular Properties

Compound Name2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid
PubChem CID68592634
Molecular FormulaC8H8N4O2S2
Molecular Weight256.31 g/mol
Exact Mass256.01
IUPAC Name2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid
SMILESCSc1nc(SC)n2cc(C(=O)O)nc2n1
InChIInChI=1S/C8H8N4O2S2/c1-15-7-10-6-9-4(5(13)14)3-12(6)8(11-7)16-2/h3H,1-2H3,(H,13,14)
InChIKeyMHYRSEGVFMBXOQ-UHFFFAOYSA-N
XLogP1.27
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid?
The IUPAC name of 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid (CID 68592634) is 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid.
What is the SMILES notation for 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid?
The canonical SMILES for 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid is CSc1nc(SC)n2cc(C(=O)O)nc2n1.
What is the InChIKey of 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid?
The InChIKey is MHYRSEGVFMBXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S2/c1-15-7-10-6-9-4(5(13)14)3-12(6)8(11-7)16-2/h3H,1-2H3,(H,13,14).
What are the key properties of 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid?
2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(methylsulfanyl)imidazo[1,2-a][1,3,5]triazine-7-carboxylic acid is sourced from PubChem (CID 68592634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).