3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid

C9H14N4O2 — CID 83834763

IUPAC3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1nccnn1
InChIInChI=1S/C9H14N4O2/c1-7(2)13(6-3-8(14)15)9-10-4-5-11-12-9/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyGDPFQVFGGNNXPV-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.56
Rot. Bonds5

About 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid

3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid (PubChem CID 83834763) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid
PubChem CID83834763
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)c1nccnn1
InChIInChI=1S/C9H14N4O2/c1-7(2)13(6-3-8(14)15)9-10-4-5-11-12-9/h4-5,7H,3,6H2,1-2H3,(H,14,15)
InChIKeyGDPFQVFGGNNXPV-UHFFFAOYSA-N
XLogP0.56
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid (CID 83834763) is 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)c1nccnn1.
What is the InChIKey of 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid?
The InChIKey is GDPFQVFGGNNXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-7(2)13(6-3-8(14)15)9-10-4-5-11-12-9/h4-5,7H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid?
3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid has a molecular weight of 210.24 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(1,2,4-triazin-3-yl)amino]propanoic acid is sourced from PubChem (CID 83834763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).