1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

C13H20N4O4 — CID 104816605

IUPAC1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCOc1n[nH]c(NC(=O)CC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C13H20N4O4/c1-2-21-12-15-11(16-17-12)14-9(18)8-13(10(19)20)6-4-3-5-7-13/h2-8H2,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyOBOSTVPYMQNUJR-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.57
Rot. Bonds6

About 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid

1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 104816605) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID104816605
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESCCOc1n[nH]c(NC(=O)CC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C13H20N4O4/c1-2-21-12-15-11(16-17-12)14-9(18)8-13(10(19)20)6-4-3-5-7-13/h2-8H2,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyOBOSTVPYMQNUJR-UHFFFAOYSA-N
XLogP1.57
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 104816605) is 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is CCOc1n[nH]c(NC(=O)CC2(C(=O)O)CCCCC2)n1.
What is the InChIKey of 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is OBOSTVPYMQNUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-2-21-12-15-11(16-17-12)14-9(18)8-13(10(19)20)6-4-3-5-7-13/h2-8H2,1H3,(H,19,20)(H2,14,15,16,17,18).
What are the key properties of 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid?
1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104816605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).