4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid

C9H13N3O3 — CID 84734508

IUPAC4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid
SMILESCC(C)n1nncc1C(=O)CCC(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(2)12-7(5-10-11-12)8(13)3-4-9(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyWJXRXLDNDAFULR-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.91
Rot. Bonds5

About 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid

4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid (PubChem CID 84734508) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid
PubChem CID84734508
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid
SMILESCC(C)n1nncc1C(=O)CCC(=O)O
InChIInChI=1S/C9H13N3O3/c1-6(2)12-7(5-10-11-12)8(13)3-4-9(14)15/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyWJXRXLDNDAFULR-UHFFFAOYSA-N
XLogP0.91
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid (CID 84734508) is 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid is CC(C)n1nncc1C(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid?
The InChIKey is WJXRXLDNDAFULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(2)12-7(5-10-11-12)8(13)3-4-9(14)15/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid?
4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-propan-2-yltriazol-4-yl)butanoic acid is sourced from PubChem (CID 84734508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).