3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid

C8H13N3O2 — CID 3162905

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid
SMILESCc1nc(C)n(CC(C)C(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-5(8(12)13)4-11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyXQMOIKPHHLOTEA-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.62
Rot. Bonds3

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid (PubChem CID 3162905) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid
PubChem CID3162905
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid
SMILESCc1nc(C)n(CC(C)C(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-5(8(12)13)4-11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyXQMOIKPHHLOTEA-UHFFFAOYSA-N
XLogP0.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanehydrazide
CID 39730547
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80995995
1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylbutan-2-one
CID 79395570
2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride
CID 91667864
(2R)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 42588518
(2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 42588516
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(4-methoxyphenyl)-2-methylpropanamide
CID 42588525
(2R)-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propanoic acid
CID 7258416
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 42588585
3-(3,5-dimethyl-1,2,4-triazol-1-yl)propane-1,2-diol
CID 79839285
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-amine
CID 61345503
(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
CID 845395

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid (CID 3162905) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid is Cc1nc(C)n(CC(C)C(=O)O)n1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid?
The InChIKey is XQMOIKPHHLOTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(8(12)13)4-11-7(3)9-6(2)10-11/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.62, 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-triazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 3162905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).