3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid

C9H12N4O4 — CID 54925466

IUPAC3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid
SMILESO=C(O)CCN(c1n[nH]c(=O)[nH]c1=O)C1CC1
InChIInChI=1S/C9H12N4O4/c14-6(15)3-4-13(5-1-2-5)7-8(16)10-9(17)12-11-7/h5H,1-4H2,(H,14,15)(H2,10,12,16,17)
InChIKeyAOJXULKQGHHTAX-UHFFFAOYSA-N
MW240.22 g/mol
LogP-1.10
Rot. Bonds5

About 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid

3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid (PubChem CID 54925466) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid
PubChem CID54925466
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid
SMILESO=C(O)CCN(c1n[nH]c(=O)[nH]c1=O)C1CC1
InChIInChI=1S/C9H12N4O4/c14-6(15)3-4-13(5-1-2-5)7-8(16)10-9(17)12-11-7/h5H,1-4H2,(H,14,15)(H2,10,12,16,17)
InChIKeyAOJXULKQGHHTAX-UHFFFAOYSA-N
XLogP-1.10
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid (CID 54925466) is 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid is O=C(O)CCN(c1n[nH]c(=O)[nH]c1=O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid?
The InChIKey is AOJXULKQGHHTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c14-6(15)3-4-13(5-1-2-5)7-8(16)10-9(17)12-11-7/h5H,1-4H2,(H,14,15)(H2,10,12,16,17).
What are the key properties of 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid?
3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid has a molecular weight of 240.22 g/mol, XLogP of -1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoic acid is sourced from PubChem (CID 54925466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).