5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid

C13H22N4O2 — CID 103118782

IUPAC5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
SMILESCC1CC(C)CC(n2nnc(C(=O)O)c2CCN)C1
InChIInChI=1S/C13H22N4O2/c1-8-5-9(2)7-10(6-8)17-11(3-4-14)12(13(18)19)15-16-17/h8-10H,3-7,14H2,1-2H3,(H,18,19)
InChIKeyQEKGXBLOVNFHJR-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.47
Rot. Bonds4

About 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid

5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid (PubChem CID 103118782) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
PubChem CID103118782
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
SMILESCC1CC(C)CC(n2nnc(C(=O)O)c2CCN)C1
InChIInChI=1S/C13H22N4O2/c1-8-5-9(2)7-10(6-8)17-11(3-4-14)12(13(18)19)15-16-17/h8-10H,3-7,14H2,1-2H3,(H,18,19)
InChIKeyQEKGXBLOVNFHJR-UHFFFAOYSA-N
XLogP1.47
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid (CID 103118782) is 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid is CC1CC(C)CC(n2nnc(C(=O)O)c2CCN)C1.
What is the InChIKey of 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid?
The InChIKey is QEKGXBLOVNFHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-8-5-9(2)7-10(6-8)17-11(3-4-14)12(13(18)19)15-16-17/h8-10H,3-7,14H2,1-2H3,(H,18,19).
What are the key properties of 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103118782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).