2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid

C8H11N3O2 — CID 160583662

IUPAC2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid
SMILESCC(C)(Cc1cncnn1)C(=O)O
InChIInChI=1S/C8H11N3O2/c1-8(2,7(12)13)3-6-4-9-5-10-11-6/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyRCCMCPYXPLPGGO-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.52
Rot. Bonds3

About 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid

2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid (PubChem CID 160583662) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid
PubChem CID160583662
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid
SMILESCC(C)(Cc1cncnn1)C(=O)O
InChIInChI=1S/C8H11N3O2/c1-8(2,7(12)13)3-6-4-9-5-10-11-6/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyRCCMCPYXPLPGGO-UHFFFAOYSA-N
XLogP0.52
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid (CID 160583662) is 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid is CC(C)(Cc1cncnn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid?
The InChIKey is RCCMCPYXPLPGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-8(2,7(12)13)3-6-4-9-5-10-11-6/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid?
2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,2,4-triazin-6-yl)propanoic acid is sourced from PubChem (CID 160583662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).