2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid

C11H14N6O2 — CID 118271768

IUPAC2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(n2ccnn2)C1n1ccnn1
InChIInChI=1S/C11H14N6O2/c18-11(19)8-2-1-3-9(16-6-4-12-14-16)10(8)17-7-5-13-15-17/h4-10H,1-3H2,(H,18,19)
InChIKeyGEXAIEZXTGRRAQ-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.54
Rot. Bonds3

About 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid

2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 118271768) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID118271768
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(n2ccnn2)C1n1ccnn1
InChIInChI=1S/C11H14N6O2/c18-11(19)8-2-1-3-9(16-6-4-12-14-16)10(8)17-7-5-13-15-17/h4-10H,1-3H2,(H,18,19)
InChIKeyGEXAIEZXTGRRAQ-UHFFFAOYSA-N
XLogP0.54
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid (CID 118271768) is 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(n2ccnn2)C1n1ccnn1.
What is the InChIKey of 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is GEXAIEZXTGRRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c18-11(19)8-2-1-3-9(16-6-4-12-14-16)10(8)17-7-5-13-15-17/h4-10H,1-3H2,(H,18,19).
What are the key properties of 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid?
2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(triazol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118271768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).