3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid

C9H14N4O3 — CID 63283279

IUPAC3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,3)6(8(15)16)11-7(14)5-4-10-13-12-5/h4,6H,1-3H3,(H,11,14)(H,15,16)(H,10,12,13)
InChIKeyOPYWXUQHHAKIDZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.03
Rot. Bonds3

About 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid

3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid (PubChem CID 63283279) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid
PubChem CID63283279
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)c1cn[nH]n1)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-9(2,3)6(8(15)16)11-7(14)5-4-10-13-12-5/h4,6H,1-3H3,(H,11,14)(H,15,16)(H,10,12,13)
InChIKeyOPYWXUQHHAKIDZ-UHFFFAOYSA-N
XLogP0.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid (CID 63283279) is 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid is CC(C)(C)C(NC(=O)c1cn[nH]n1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid?
The InChIKey is OPYWXUQHHAKIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,3)6(8(15)16)11-7(14)5-4-10-13-12-5/h4,6H,1-3H3,(H,11,14)(H,15,16)(H,10,12,13).
What are the key properties of 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid?
3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid has a molecular weight of 226.24 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2H-triazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 63283279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).