2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid

C13H20N4O3 — CID 107461826

IUPAC2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
SMILESCC(C(=O)N1CCCCCC1)n1cc(CC(=O)O)nn1
InChIInChI=1S/C13H20N4O3/c1-10(13(20)16-6-4-2-3-5-7-16)17-9-11(14-15-17)8-12(18)19/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyXGFXIHWPCIXZBQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.87
Rot. Bonds4

About 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid

2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid (PubChem CID 107461826) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
PubChem CID107461826
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid
SMILESCC(C(=O)N1CCCCCC1)n1cc(CC(=O)O)nn1
InChIInChI=1S/C13H20N4O3/c1-10(13(20)16-6-4-2-3-5-7-16)17-9-11(14-15-17)8-12(18)19/h9-10H,2-8H2,1H3,(H,18,19)
InChIKeyXGFXIHWPCIXZBQ-UHFFFAOYSA-N
XLogP0.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[4-(2-hydroxyethyl)triazol-1-yl]propan-1-one
CID 62399439
2-[4-(hydroxymethyl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 62399963
2-[4-(3-aminopropyl)triazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 106220722
2-amino-N-[[1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazol-4-yl]methyl]acetamide
CID 114778570
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 63999918
2-[1-[1-oxo-1-(pentan-3-ylamino)propan-2-yl]triazol-4-yl]acetic acid
CID 107461608
2-(1-pentan-3-yltriazol-4-yl)acetic acid
CID 107461337
N'-[[1-[(2S)-1-(4-tert-butylpiperazin-1-yl)-1-oxopropan-2-yl]triazol-4-yl]methyl]ethanimidamide
CID 89293474
2-(4-aminopyrazol-1-yl)-1-piperidin-1-ylpropan-1-one
CID 43116728
1-(1-oxo-1-piperidin-1-ylpropan-2-yl)-1,2,4-triazole-3-carbonitrile
CID 60710126
4-amino-1-(1-oxo-1-piperidin-1-ylpropan-2-yl)pyrazole-3-carboxamide
CID 107345214
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 124938470

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid (CID 107461826) is 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid is CC(C(=O)N1CCCCCC1)n1cc(CC(=O)O)nn1.
What is the InChIKey of 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid?
The InChIKey is XGFXIHWPCIXZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-10(13(20)16-6-4-2-3-5-7-16)17-9-11(14-15-17)8-12(18)19/h9-10H,2-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid?
2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(azepan-1-yl)-1-oxopropan-2-yl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).