1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

C11H14N4O3 — CID 106232905

IUPAC1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESC#CC(CCC)NC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H14N4O3/c1-3-5-8(4-2)12-10(16)7-15-6-9(11(17)18)13-14-15/h2,6,8H,3,5,7H2,1H3,(H,12,16)(H,17,18)
InChIKeyIXRKQXADIWJYCS-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.11
Rot. Bonds6

About 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 106232905) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID106232905
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESC#CC(CCC)NC(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H14N4O3/c1-3-5-8(4-2)12-10(16)7-15-6-9(11(17)18)13-14-15/h2,6,8H,3,5,7H2,1H3,(H,12,16)(H,17,18)
InChIKeyIXRKQXADIWJYCS-UHFFFAOYSA-N
XLogP-0.11
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-hex-1-yn-3-yl-2-(1,2,4-triazol-1-yl)acetamide
CID 103529009
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 113493695
1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288710
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289546
1-[2-oxo-2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethyl]triazole-4-carboxylic acid
CID 79357071
1-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289951
methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103720880
N-hex-1-yn-3-ylthiadiazole-4-carboxamide
CID 103529036
1-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66287862
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 106232905) is 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is C#CC(CCC)NC(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is IXRKQXADIWJYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-3-5-8(4-2)12-10(16)7-15-6-9(11(17)18)13-14-15/h2,6,8H,3,5,7H2,1H3,(H,12,16)(H,17,18).
What are the key properties of 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 106232905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).