2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid

C8H12N4O2 — CID 131097861

IUPAC2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
SMILESCn1nc(C2CCC2C(=O)O)nc1N
InChIInChI=1S/C8H12N4O2/c1-12-8(9)10-6(11-12)4-2-3-5(4)7(13)14/h4-5H,2-3H2,1H3,(H,13,14)(H2,9,10,11)
InChIKeyOVKLXWYFLPBOIY-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.02
Rot. Bonds2

About 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid

2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid (PubChem CID 131097861) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
PubChem CID131097861
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid
SMILESCn1nc(C2CCC2C(=O)O)nc1N
InChIInChI=1S/C8H12N4O2/c1-12-8(9)10-6(11-12)4-2-3-5(4)7(13)14/h4-5H,2-3H2,1H3,(H,13,14)(H2,9,10,11)
InChIKeyOVKLXWYFLPBOIY-UHFFFAOYSA-N
XLogP-0.02
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid (CID 131097861) is 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid is Cn1nc(C2CCC2C(=O)O)nc1N.
What is the InChIKey of 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid?
The InChIKey is OVKLXWYFLPBOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c1-12-8(9)10-6(11-12)4-2-3-5(4)7(13)14/h4-5H,2-3H2,1H3,(H,13,14)(H2,9,10,11).
What are the key properties of 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid?
2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid has a molecular weight of 196.21 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 131097861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).