4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid

C9H13N3O3 — CID 130545140

IUPAC4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid
SMILESCn1nncc1C1(C(=O)O)CCOCC1
InChIInChI=1S/C9H13N3O3/c1-12-7(6-10-11-12)9(8(13)14)2-4-15-5-3-9/h6H,2-5H2,1H3,(H,13,14)
InChIKeyRPEBTSCFVYZKHG-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.05
Rot. Bonds2

About 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid

4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid (PubChem CID 130545140) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid
PubChem CID130545140
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid
SMILESCn1nncc1C1(C(=O)O)CCOCC1
InChIInChI=1S/C9H13N3O3/c1-12-7(6-10-11-12)9(8(13)14)2-4-15-5-3-9/h6H,2-5H2,1H3,(H,13,14)
InChIKeyRPEBTSCFVYZKHG-UHFFFAOYSA-N
XLogP-0.05
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid (CID 130545140) is 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid is Cn1nncc1C1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid?
The InChIKey is RPEBTSCFVYZKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-12-7(6-10-11-12)9(8(13)14)2-4-15-5-3-9/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid?
4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyltriazol-4-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 130545140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).