2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid

C10H12N4O4 — CID 79275019

IUPAC2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H12N4O4/c1-4-5-14(6-7(15)16)8-9(17)12(2)10(18)13(3)11-8/h1H,5-6H2,2-3H3,(H,15,16)
InChIKeyWAJDKWTVZORHRC-UHFFFAOYSA-N
MW252.23 g/mol
LogP-2.00
Rot. Bonds4

About 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79275019) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid
PubChem CID79275019
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1nn(C)c(=O)n(C)c1=O
InChIInChI=1S/C10H12N4O4/c1-4-5-14(6-7(15)16)8-9(17)12(2)10(18)13(3)11-8/h1H,5-6H2,2-3H3,(H,15,16)
InChIKeyWAJDKWTVZORHRC-UHFFFAOYSA-N
XLogP-2.00
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid (CID 79275019) is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1nn(C)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is WAJDKWTVZORHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-4-5-14(6-7(15)16)8-9(17)12(2)10(18)13(3)11-8/h1H,5-6H2,2-3H3,(H,15,16).
What are the key properties of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid?
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 252.23 g/mol, XLogP of -2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79275019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).