3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid

C8H11N3O2 — CID 82408541

IUPAC3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid
SMILESCc1nnc(CCC(=O)O)c(C)n1
InChIInChI=1S/C8H11N3O2/c1-5-7(3-4-8(12)13)11-10-6(2)9-5/h3-4H2,1-2H3,(H,12,13)
InChIKeyYFRDLBSNYYTJBA-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.51
Rot. Bonds3

About 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid

3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid (PubChem CID 82408541) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid
PubChem CID82408541
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid
SMILESCc1nnc(CCC(=O)O)c(C)n1
InChIInChI=1S/C8H11N3O2/c1-5-7(3-4-8(12)13)11-10-6(2)9-5/h3-4H2,1-2H3,(H,12,13)
InChIKeyYFRDLBSNYYTJBA-UHFFFAOYSA-N
XLogP0.51
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 ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid (CID 82408541) is 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid is Cc1nnc(CCC(=O)O)c(C)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid?
The InChIKey is YFRDLBSNYYTJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-5-7(3-4-8(12)13)11-10-6(2)9-5/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid?
3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazin-6-yl)propanoic acid is sourced from PubChem (CID 82408541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).