1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid

C8H11N3O3 — CID 75480811

IUPAC1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid
SMILESCC1(Cn2cc(C(=O)O)nn2)COC1
InChIInChI=1S/C8H11N3O3/c1-8(4-14-5-8)3-11-2-6(7(12)13)9-10-11/h2H,3-5H2,1H3,(H,12,13)
InChIKeyVXCGIIMBIFXTRU-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.01
Rot. Bonds3

About 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid

1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 75480811) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID75480811
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid
SMILESCC1(Cn2cc(C(=O)O)nn2)COC1
InChIInChI=1S/C8H11N3O3/c1-8(4-14-5-8)3-11-2-6(7(12)13)9-10-11/h2H,3-5H2,1H3,(H,12,13)
InChIKeyVXCGIIMBIFXTRU-UHFFFAOYSA-N
XLogP0.01
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid (CID 75480811) is 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid is CC1(Cn2cc(C(=O)O)nn2)COC1.
What is the InChIKey of 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is VXCGIIMBIFXTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-8(4-14-5-8)3-11-2-6(7(12)13)9-10-11/h2H,3-5H2,1H3,(H,12,13).
What are the key properties of 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid?
1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyloxetan-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 75480811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).