1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid

C13H20N4O3 — CID 64545613

IUPAC1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCCc1ncn[nH]1
InChIInChI=1S/C13H20N4O3/c18-11(14-7-4-10-15-9-16-17-10)8-13(12(19)20)5-2-1-3-6-13/h9H,1-8H2,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyATYLELQAUGACKR-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.89
Rot. Bonds6

About 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid

1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 64545613) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
PubChem CID64545613
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCC1)NCCc1ncn[nH]1
InChIInChI=1S/C13H20N4O3/c18-11(14-7-4-10-15-9-16-17-10)8-13(12(19)20)5-2-1-3-6-13/h9H,1-8H2,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyATYLELQAUGACKR-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 104678292
1-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 64531164
1-[2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 106394720
1-[2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 106394710
2-cyclobutyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103725330
2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545677
1-(N'-hydroxycarbamimidoyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 77046411
3-ethyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 64523324
2-methyl-1-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 64523521
2-amino-N-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]acetamide
CID 64532139
1-[2-oxo-2-(propylamino)ethyl]cyclooctane-1-carboxylic acid
CID 102538298
1-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529270

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid (CID 64545613) is 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCC1)NCCc1ncn[nH]1.
What is the InChIKey of 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is ATYLELQAUGACKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c18-11(14-7-4-10-15-9-16-17-10)8-13(12(19)20)5-2-1-3-6-13/h9H,1-8H2,(H,14,18)(H,19,20)(H,15,16,17).
What are the key properties of 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid?
1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64545613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).