3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

C8H15N5O2S — CID 129046496

IUPAC3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESNCCNC1N=CNC(SCCC(=O)O)=N1
InChIInChI=1S/C8H15N5O2S/c9-2-3-10-7-11-5-12-8(13-7)16-4-1-6(14)15/h5,7,10H,1-4,9H2,(H,14,15)(H,11,12,13)
InChIKeyZSQKBXUODSBACJ-UHFFFAOYSA-N
MW245.31 g/mol
LogP-0.99
Rot. Bonds6

About 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid

3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (PubChem CID 129046496) has the molecular formula C8H15N5O2S and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
PubChem CID129046496
Molecular FormulaC8H15N5O2S
Molecular Weight245.31 g/mol
Exact Mass245.09
IUPAC Name3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid
SMILESNCCNC1N=CNC(SCCC(=O)O)=N1
InChIInChI=1S/C8H15N5O2S/c9-2-3-10-7-11-5-12-8(13-7)16-4-1-6(14)15/h5,7,10H,1-4,9H2,(H,14,15)(H,11,12,13)
InChIKeyZSQKBXUODSBACJ-UHFFFAOYSA-N
XLogP-0.99
TPSA112.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 5-0.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid (CID 129046496) is 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is NCCNC1N=CNC(SCCC(=O)O)=N1.
What is the InChIKey of 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
The InChIKey is ZSQKBXUODSBACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O2S/c9-2-3-10-7-11-5-12-8(13-7)16-4-1-6(14)15/h5,7,10H,1-4,9H2,(H,14,15)(H,11,12,13).
What are the key properties of 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid?
3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid has a molecular weight of 245.31 g/mol, XLogP of -0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-aminoethylamino)-1,4-dihydro-1,3,5-triazin-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 129046496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).