1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid

C11H16N4O3 — CID 55134032

IUPAC1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NC1CCCCC1
InChIInChI=1S/C11H16N4O3/c16-10(12-8-4-2-1-3-5-8)7-15-6-9(11(17)18)13-14-15/h6,8H,1-5,7H2,(H,12,16)(H,17,18)
InChIKeyPLQMITVYVUSQJD-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.43
Rot. Bonds4

About 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 55134032) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID55134032
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NC1CCCCC1
InChIInChI=1S/C11H16N4O3/c16-10(12-8-4-2-1-3-5-8)7-15-6-9(11(17)18)13-14-15/h6,8H,1-5,7H2,(H,12,16)(H,17,18)
InChIKeyPLQMITVYVUSQJD-UHFFFAOYSA-N
XLogP0.43
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(1,1-dioxothian-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66291012
1-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288901
1-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66288085
2-[4-(aminomethyl)triazol-1-yl]-N-cyclooctylacetamide
CID 115458881
2-[4-(aminomethyl)triazol-1-yl]-N-cycloheptylacetamide
CID 55029706
N-cycloheptyl-2-(4-formyltriazol-1-yl)acetamide
CID 66215796
2-[4-(1-aminoethyl)triazol-1-yl]-N-cyclohexylacetamide
CID 114420022
1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
CID 79357071
1-[2-(cyclooctylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622340
2-[4-(1-aminopropyl)triazol-1-yl]-N-cyclohexylacetamide
CID 106227686
2-[4-(1-aminobutyl)triazol-1-yl]-N-cyclohexylacetamide
CID 106228975
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 55134032) is 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NC1CCCCC1.
What is the InChIKey of 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is PLQMITVYVUSQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(12-8-4-2-1-3-5-8)7-15-6-9(11(17)18)13-14-15/h6,8H,1-5,7H2,(H,12,16)(H,17,18).
What are the key properties of 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55134032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).