5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid

C10H8N4O2S — CID 134207718

IUPAC5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid
SMILESCc1cc2nncn2c2sc(C(=O)O)c(N)c12
InChIInChI=1S/C10H8N4O2S/c1-4-2-5-13-12-3-14(5)9-6(4)7(11)8(17-9)10(15)16/h2-3H,11H2,1H3,(H,15,16)
InChIKeyQLUFFPOIJFNALX-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.53
Rot. Bonds1

About 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid

5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid (PubChem CID 134207718) has the molecular formula C10H8N4O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid
PubChem CID134207718
Molecular FormulaC10H8N4O2S
Molecular Weight248.27 g/mol
Exact Mass248.04
IUPAC Name5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid
SMILESCc1cc2nncn2c2sc(C(=O)O)c(N)c12
InChIInChI=1S/C10H8N4O2S/c1-4-2-5-13-12-3-14(5)9-6(4)7(11)8(17-9)10(15)16/h2-3H,11H2,1H3,(H,15,16)
InChIKeyQLUFFPOIJFNALX-UHFFFAOYSA-N
XLogP1.53
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid?
The IUPAC name of 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid (CID 134207718) is 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid.
What is the SMILES notation for 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid?
The canonical SMILES for 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid is Cc1cc2nncn2c2sc(C(=O)O)c(N)c12.
What is the InChIKey of 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid?
The InChIKey is QLUFFPOIJFNALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S/c1-4-2-5-13-12-3-14(5)9-6(4)7(11)8(17-9)10(15)16/h2-3H,11H2,1H3,(H,15,16).
What are the key properties of 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid?
5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid has a molecular weight of 248.27 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-methyl-3-thia-1,10,11-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxylic acid is sourced from PubChem (CID 134207718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).