2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid

C7H11N3O2 — CID 82597932

IUPAC2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(Cc1nncn1C)C(=O)O
InChIInChI=1S/C7H11N3O2/c1-5(7(11)12)3-6-9-8-4-10(6)2/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyNMZAHZLYVQKNSS-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.08
Rot. Bonds3

About 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid

2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 82597932) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid
PubChem CID82597932
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid
SMILESCC(Cc1nncn1C)C(=O)O
InChIInChI=1S/C7H11N3O2/c1-5(7(11)12)3-6-9-8-4-10(6)2/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyNMZAHZLYVQKNSS-UHFFFAOYSA-N
XLogP0.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methyl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 28064739
4-(4-Methyl-4h-1,2,4-triazol-3-yl)butanoic acid
CID 62692605
5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid hydrochloride
CID 137966063
5H,6H,7H-pyrrolo(2,1-c)(1,2,4)triazole-6-carboxylic acid hydrochloride
CID 138990977
2-(4-ethyl-4H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid hydrochloride
CID 146083014
2-(4-methyl-4H-1,2,4-triazol-3-yl)acetic acid
CID 54443549
5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
CID 83682556
2-(4-ethyl-4H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 62694471
6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylic acid
CID 83815373
3-[4-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891015
3-[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84660870
3-[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84672879

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid (CID 82597932) is 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid is CC(Cc1nncn1C)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is NMZAHZLYVQKNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(7(11)12)3-6-9-8-4-10(6)2/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid?
2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 82597932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).