4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

C13H20N4O3 — CID 114511873

IUPAC4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)NCCc2ncn[nH]2)C1
InChIInChI=1S/C13H20N4O3/c1-2-8-5-9(10(6-8)13(19)20)12(18)14-4-3-11-15-7-16-17-11/h7-10H,2-6H2,1H3,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyPKXUCQPVBZUIEF-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.60
Rot. Bonds6

About 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114511873) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114511873
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCC1CC(C(=O)O)C(C(=O)NCCc2ncn[nH]2)C1
InChIInChI=1S/C13H20N4O3/c1-2-8-5-9(10(6-8)13(19)20)12(18)14-4-3-11-15-7-16-17-11/h7-10H,2-6H2,1H3,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyPKXUCQPVBZUIEF-UHFFFAOYSA-N
XLogP0.60
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (CID 114511873) is 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is CCC1CC(C(=O)O)C(C(=O)NCCc2ncn[nH]2)C1.
What is the InChIKey of 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is PKXUCQPVBZUIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-8-5-9(10(6-8)13(19)20)12(18)14-4-3-11-15-7-16-17-11/h7-10H,2-6H2,1H3,(H,14,18)(H,19,20)(H,15,16,17).
What are the key properties of 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114511873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).