5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid

C8H11N3O2 — CID 174774924

IUPAC5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CC2CCC2)n1
InChIInChI=1S/C8H11N3O2/c12-8(13)7-9-6(10-11-7)4-5-2-1-3-5/h5H,1-4H2,(H,12,13)(H,9,10,11)
InChIKeyCFMYIIQEJXFGTE-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.85
Rot. Bonds3

About 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid

5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 174774924) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID174774924
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(CC2CCC2)n1
InChIInChI=1S/C8H11N3O2/c12-8(13)7-9-6(10-11-7)4-5-2-1-3-5/h5H,1-4H2,(H,12,13)(H,9,10,11)
InChIKeyCFMYIIQEJXFGTE-UHFFFAOYSA-N
XLogP0.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid (CID 174774924) is 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid is O=C(O)c1n[nH]c(CC2CCC2)n1.
What is the InChIKey of 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is CFMYIIQEJXFGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-8(13)7-9-6(10-11-7)4-5-2-1-3-5/h5H,1-4H2,(H,12,13)(H,9,10,11).
What are the key properties of 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid?
5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclobutylmethyl)-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 174774924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).