1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid

C14H22N4O3 — CID 82202464

IUPAC1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid
SMILESCCCCN(C)C(=O)Cn1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C14H22N4O3/c1-3-4-8-17(2)11(19)9-18-13(10-6-5-7-10)12(14(20)21)15-16-18/h10H,3-9H2,1-2H3,(H,20,21)
InChIKeyIOELUWCTEOWADY-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.50
Rot. Bonds7

About 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid

1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid (PubChem CID 82202464) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid
PubChem CID82202464
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid
SMILESCCCCN(C)C(=O)Cn1nnc(C(=O)O)c1C1CCC1
InChIInChI=1S/C14H22N4O3/c1-3-4-8-17(2)11(19)9-18-13(10-6-5-7-10)12(14(20)21)15-16-18/h10H,3-9H2,1-2H3,(H,20,21)
InChIKeyIOELUWCTEOWADY-UHFFFAOYSA-N
XLogP1.50
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
5-cyclobutyl-1-[2-(cyclopentylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202469
ethyl 5-amino-1-[2-[butyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 82202784
5-cyclopropyl-1-(2-methylprop-2-enyl)triazole-4-carboxylic acid
CID 82210566
5-cyclopentyl-1-(2-hydroxypropyl)triazole-4-carboxylic acid
CID 165475519
1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-5-propyltriazole-4-carboxylic acid
CID 94942250
ethyl 5-cyclopropyl-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103106803
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62053702
5-cyclobutyl-1-[2-(4-fluoroanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 94935481
1-[2-(diethylamino)ethyl]-5-piperidin-4-yltriazole-4-carboxylic acid
CID 103123333
5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid
CID 83161633

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid (CID 82202464) is 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid is CCCCN(C)C(=O)Cn1nnc(C(=O)O)c1C1CCC1.
What is the InChIKey of 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid?
The InChIKey is IOELUWCTEOWADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-4-8-17(2)11(19)9-18-13(10-6-5-7-10)12(14(20)21)15-16-18/h10H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid?
1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid has a molecular weight of 294.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butyl(methyl)amino]-2-oxoethyl]-5-cyclobutyltriazole-4-carboxylic acid is sourced from PubChem (CID 82202464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).