4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid

C14H22N4O3 — CID 43341496

IUPAC4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CCn2ccnn2)(C(=O)O)CC1
InChIInChI=1S/C14H22N4O3/c1-2-11-3-6-14(7-4-11,13(20)21)16-12(19)5-9-18-10-8-15-17-18/h8,10-11H,2-7,9H2,1H3,(H,16,19)(H,20,21)
InChIKeyJTPAFIJNGCIOHO-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.21
Rot. Bonds6

About 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid

4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 43341496) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID43341496
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)CCn2ccnn2)(C(=O)O)CC1
InChIInChI=1S/C14H22N4O3/c1-2-11-3-6-14(7-4-11,13(20)21)16-12(19)5-9-18-10-8-15-17-18/h8,10-11H,2-7,9H2,1H3,(H,16,19)(H,20,21)
InChIKeyJTPAFIJNGCIOHO-UHFFFAOYSA-N
XLogP1.21
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid (CID 43341496) is 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)CCn2ccnn2)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JTPAFIJNGCIOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-2-11-3-6-14(7-4-11,13(20)21)16-12(19)5-9-18-10-8-15-17-18/h8,10-11H,2-7,9H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[3-(triazol-1-yl)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43341496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).