4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid

C11H17N3O3 — CID 84799583

IUPAC4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid
SMILESCC(C)n1cc(C2(C(=O)O)CCOCC2)nn1
InChIInChI=1S/C11H17N3O3/c1-8(2)14-7-9(12-13-14)11(10(15)16)3-5-17-6-4-11/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyQRQLGKKNLINRTF-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.99
Rot. Bonds3

About 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid

4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid (PubChem CID 84799583) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid
PubChem CID84799583
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid
SMILESCC(C)n1cc(C2(C(=O)O)CCOCC2)nn1
InChIInChI=1S/C11H17N3O3/c1-8(2)14-7-9(12-13-14)11(10(15)16)3-5-17-6-4-11/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyQRQLGKKNLINRTF-UHFFFAOYSA-N
XLogP0.99
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid (CID 84799583) is 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid is CC(C)n1cc(C2(C(=O)O)CCOCC2)nn1.
What is the InChIKey of 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid?
The InChIKey is QRQLGKKNLINRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(2)14-7-9(12-13-14)11(10(15)16)3-5-17-6-4-11/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid?
4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-propan-2-yltriazol-4-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 84799583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).