2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid

C11H14N6O2 — CID 118271261

IUPAC2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(c2cn[nH]n2)C1c1cn[nH]n1
InChIInChI=1S/C11H14N6O2/c18-11(19)7-3-1-2-6(8-4-12-16-14-8)10(7)9-5-13-17-15-9/h4-7,10H,1-3H2,(H,18,19)(H,12,14,16)(H,13,15,17)
InChIKeyGHZOTDSDDIGAHK-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.67
Rot. Bonds3

About 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid

2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 118271261) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid
PubChem CID118271261
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(c2cn[nH]n2)C1c1cn[nH]n1
InChIInChI=1S/C11H14N6O2/c18-11(19)7-3-1-2-6(8-4-12-16-14-8)10(7)9-5-13-17-15-9/h4-7,10H,1-3H2,(H,18,19)(H,12,14,16)(H,13,15,17)
InChIKeyGHZOTDSDDIGAHK-UHFFFAOYSA-N
XLogP0.67
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid (CID 118271261) is 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(c2cn[nH]n2)C1c1cn[nH]n1.
What is the InChIKey of 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is GHZOTDSDDIGAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c18-11(19)7-3-1-2-6(8-4-12-16-14-8)10(7)9-5-13-17-15-9/h4-7,10H,1-3H2,(H,18,19)(H,12,14,16)(H,13,15,17).
What are the key properties of 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid?
2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2H-triazol-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118271261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).