3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid

C11H13N5O3S — CID 107460976

IUPAC3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid
SMILESCC(=O)Nc1nc(Cn2cc(CCC(=O)O)nn2)cs1
InChIInChI=1S/C11H13N5O3S/c1-7(17)12-11-13-9(6-20-11)5-16-4-8(14-15-16)2-3-10(18)19/h4,6H,2-3,5H2,1H3,(H,18,19)(H,12,13,17)
InChIKeyUSKZSZAFTKIBBK-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.76
Rot. Bonds6

About 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid

3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid (PubChem CID 107460976) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid
PubChem CID107460976
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid
SMILESCC(=O)Nc1nc(Cn2cc(CCC(=O)O)nn2)cs1
InChIInChI=1S/C11H13N5O3S/c1-7(17)12-11-13-9(6-20-11)5-16-4-8(14-15-16)2-3-10(18)19/h4,6H,2-3,5H2,1H3,(H,18,19)(H,12,13,17)
InChIKeyUSKZSZAFTKIBBK-UHFFFAOYSA-N
XLogP0.76
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 62401102
N-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 66213821
1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
CID 62060397
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
2-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]acetic acid
CID 107461617
2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 43521730
3-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107461013
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
N-ethyl-N-[4-[[4-(2-hydroxyethyl)triazol-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 62399460
3-[1-(3-hydroxy-3-methylbutyl)triazol-4-yl]propanoic acid
CID 107460771

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid (CID 107460976) is 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid is CC(=O)Nc1nc(Cn2cc(CCC(=O)O)nn2)cs1.
What is the InChIKey of 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is USKZSZAFTKIBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-7(17)12-11-13-9(6-20-11)5-16-4-8(14-15-16)2-3-10(18)19/h4,6H,2-3,5H2,1H3,(H,18,19)(H,12,13,17).
What are the key properties of 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid?
3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 295.32 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).