2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid

C7H11N3O2 — CID 18739550

IUPAC2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
SMILESCc1nc(C(C)(C)C(=O)O)n[nH]1
InChIInChI=1S/C7H11N3O2/c1-4-8-5(10-9-4)7(2,3)6(11)12/h1-3H3,(H,11,12)(H,8,9,10)
InChIKeyDNQLMFHHBPJPBN-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.48
Rot. Bonds2

About 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid

2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid (PubChem CID 18739550) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
PubChem CID18739550
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
SMILESCc1nc(C(C)(C)C(=O)O)n[nH]1
InChIInChI=1S/C7H11N3O2/c1-4-8-5(10-9-4)7(2,3)6(11)12/h1-3H3,(H,11,12)(H,8,9,10)
InChIKeyDNQLMFHHBPJPBN-UHFFFAOYSA-N
XLogP0.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate
CID 79472355
4-amino-2-(5-methyl-1H-1,2,4-triazol-3-yl)butan-2-ol
CID 82412423
2-N,2-N-dimethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propane-1,2-diamine
CID 82407018
3-methyl-5-sulfanylidene-2H-1,2,4-triazine-6-carboxylic acid
CID 175084859
2-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 82238868
2-methyl-2-(5-methyl-2H-triazol-4-yl)propanoic acid
CID 82412858
5-methyl-3-(1,1,2,2-tetrafluoroethyl)-1H-1,2,4-triazole
CID 79660902
2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
CID 106714480
(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
CID 23528312
2-methyl-2-(2-methyl-1H-imidazol-5-yl)propanoic acid
CID 82413335
3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate
CID 75531250
2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 64703304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid (CID 18739550) is 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid is Cc1nc(C(C)(C)C(=O)O)n[nH]1.
What is the InChIKey of 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid?
The InChIKey is DNQLMFHHBPJPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-4-8-5(10-9-4)7(2,3)6(11)12/h1-3H3,(H,11,12)(H,8,9,10).
What are the key properties of 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid?
2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid is sourced from PubChem (CID 18739550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).