1-(cyclohexylmethyl)triazole-4-carboxylic acid

C10H15N3O2 — CID 56861434

IUPAC1-(cyclohexylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCCC2)nn1
InChIInChI=1S/C10H15N3O2/c14-10(15)9-7-13(12-11-9)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,14,15)
InChIKeyOBLCMHUEEANYHO-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.56
Rot. Bonds3

About 1-(cyclohexylmethyl)triazole-4-carboxylic acid

1-(cyclohexylmethyl)triazole-4-carboxylic acid (PubChem CID 56861434) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)triazole-4-carboxylic acid
PubChem CID56861434
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name1-(cyclohexylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCCC2)nn1
InChIInChI=1S/C10H15N3O2/c14-10(15)9-7-13(12-11-9)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,14,15)
InChIKeyOBLCMHUEEANYHO-UHFFFAOYSA-N
XLogP1.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethyl)triazole-4-carboxylic acid (CID 56861434) is 1-(cyclohexylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CC2CCCCC2)nn1.
What is the InChIKey of 1-(cyclohexylmethyl)triazole-4-carboxylic acid?
The InChIKey is OBLCMHUEEANYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c14-10(15)9-7-13(12-11-9)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H,14,15).
What are the key properties of 1-(cyclohexylmethyl)triazole-4-carboxylic acid?
1-(cyclohexylmethyl)triazole-4-carboxylic acid has a molecular weight of 209.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56861434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).