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

C9H12N4O2 — CID 83834057

IUPAC3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid
SMILESO=C(O)CCN(c1nccnn1)C1CC1
InChIInChI=1S/C9H12N4O2/c14-8(15)3-6-13(7-1-2-7)9-10-4-5-11-12-9/h4-5,7H,1-3,6H2,(H,14,15)
InChIKeyRPUQDSJFRFLIBR-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.32
Rot. Bonds5

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

3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid (PubChem CID 83834057) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid
PubChem CID83834057
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid
SMILESO=C(O)CCN(c1nccnn1)C1CC1
InChIInChI=1S/C9H12N4O2/c14-8(15)3-6-13(7-1-2-7)9-10-4-5-11-12-9/h4-5,7H,1-3,6H2,(H,14,15)
InChIKeyRPUQDSJFRFLIBR-UHFFFAOYSA-N
XLogP0.32
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid (CID 83834057) is 3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid is O=C(O)CCN(c1nccnn1)C1CC1.
What is the InChIKey of 3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid?
The InChIKey is RPUQDSJFRFLIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c14-8(15)3-6-13(7-1-2-7)9-10-4-5-11-12-9/h4-5,7H,1-3,6H2,(H,14,15).
What are the key properties of 3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid?
3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(1,2,4-triazin-3-yl)amino]propanoic acid is sourced from PubChem (CID 83834057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).