2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid

C9H15N3O2 — CID 65265378

IUPAC2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)n1cnnc1
InChIInChI=1S/C9H15N3O2/c1-8(2,7(13)14)9(3,4)12-5-10-11-6-12/h5-6H,1-4H3,(H,13,14)
InChIKeyKLNYWTJVDUVUMN-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.12
Rot. Bonds3

About 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid

2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid (PubChem CID 65265378) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid
PubChem CID65265378
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)(C(=O)O)C(C)(C)n1cnnc1
InChIInChI=1S/C9H15N3O2/c1-8(2,7(13)14)9(3,4)12-5-10-11-6-12/h5-6H,1-4H3,(H,13,14)
InChIKeyKLNYWTJVDUVUMN-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid (CID 65265378) is 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid is CC(C)(C(=O)O)C(C)(C)n1cnnc1.
What is the InChIKey of 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is KLNYWTJVDUVUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-8(2,7(13)14)9(3,4)12-5-10-11-6-12/h5-6H,1-4H3,(H,13,14).
What are the key properties of 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid?
2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 65265378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).