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

C9H15N3O2 — CID 103501132

IUPAC3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid
SMILESCc1nnc(C(C)C(C)C(=O)O)n1C
InChIInChI=1S/C9H15N3O2/c1-5(6(2)9(13)14)8-11-10-7(3)12(8)4/h5-6H,1-4H3,(H,13,14)
InChIKeyGWDSTZOTKMGYRH-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.95
Rot. Bonds3

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

3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid (PubChem CID 103501132) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid
PubChem CID103501132
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid
SMILESCc1nnc(C(C)C(C)C(=O)O)n1C
InChIInChI=1S/C9H15N3O2/c1-5(6(2)9(13)14)8-11-10-7(3)12(8)4/h5-6H,1-4H3,(H,13,14)
InChIKeyGWDSTZOTKMGYRH-UHFFFAOYSA-N
XLogP0.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid (CID 103501132) is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid is Cc1nnc(C(C)C(C)C(=O)O)n1C.
What is the InChIKey of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid?
The InChIKey is GWDSTZOTKMGYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5(6(2)9(13)14)8-11-10-7(3)12(8)4/h5-6H,1-4H3,(H,13,14).
What are the key properties of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid?
3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid is sourced from PubChem (CID 103501132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).