4-(triazol-1-ylmethyl)oxane-4-carboxylic acid

C9H13N3O3 — CID 84678263

IUPAC4-(triazol-1-ylmethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2ccnn2)CCOCC1
InChIInChI=1S/C9H13N3O3/c13-8(14)9(1-5-15-6-2-9)7-12-4-3-10-11-12/h3-4H,1-2,5-7H2,(H,13,14)
InChIKeyZMHSHPWGRYMRLG-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.16
Rot. Bonds3

About 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid

4-(triazol-1-ylmethyl)oxane-4-carboxylic acid (PubChem CID 84678263) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(triazol-1-ylmethyl)oxane-4-carboxylic acid
PubChem CID84678263
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-(triazol-1-ylmethyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(Cn2ccnn2)CCOCC1
InChIInChI=1S/C9H13N3O3/c13-8(14)9(1-5-15-6-2-9)7-12-4-3-10-11-12/h3-4H,1-2,5-7H2,(H,13,14)
InChIKeyZMHSHPWGRYMRLG-UHFFFAOYSA-N
XLogP0.16
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid (CID 84678263) is 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid is O=C(O)C1(Cn2ccnn2)CCOCC1.
What is the InChIKey of 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid?
The InChIKey is ZMHSHPWGRYMRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-8(14)9(1-5-15-6-2-9)7-12-4-3-10-11-12/h3-4H,1-2,5-7H2,(H,13,14).
What are the key properties of 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid?
4-(triazol-1-ylmethyl)oxane-4-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(triazol-1-ylmethyl)oxane-4-carboxylic acid is sourced from PubChem (CID 84678263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).