3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

C9H13N5O2S — CID 169494452

IUPAC3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESNc1nc(NC2CC2)nc(SCCC(=O)O)n1
InChIInChI=1S/C9H13N5O2S/c10-7-12-8(11-5-1-2-5)14-9(13-7)17-4-3-6(15)16/h5H,1-4H2,(H,15,16)(H3,10,11,12,13,14)
InChIKeyBAHFLJMNEXNNLZ-UHFFFAOYSA-N
MW255.30 g/mol
LogP0.59
Rot. Bonds6

About 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (PubChem CID 169494452) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
PubChem CID169494452
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESNc1nc(NC2CC2)nc(SCCC(=O)O)n1
InChIInChI=1S/C9H13N5O2S/c10-7-12-8(11-5-1-2-5)14-9(13-7)17-4-3-6(15)16/h5H,1-4H2,(H,15,16)(H3,10,11,12,13,14)
InChIKeyBAHFLJMNEXNNLZ-UHFFFAOYSA-N
XLogP0.59
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (CID 169494452) is 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is Nc1nc(NC2CC2)nc(SCCC(=O)O)n1.
What is the InChIKey of 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The InChIKey is BAHFLJMNEXNNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c10-7-12-8(11-5-1-2-5)14-9(13-7)17-4-3-6(15)16/h5H,1-4H2,(H,15,16)(H3,10,11,12,13,14).
What are the key properties of 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid has a molecular weight of 255.30 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(cyclopropylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 169494452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).