2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C11H13N5O3S — CID 66380996

IUPAC2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)CCn1ccnn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H13N5O3S/c1-7(10-14-8(6-20-10)11(18)19)13-9(17)2-4-16-5-3-12-15-16/h3,5-7H,2,4H2,1H3,(H,13,17)(H,18,19)
InChIKeyXLXGURRULYHCSL-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.70
Rot. Bonds6

About 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380996) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380996
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)CCn1ccnn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H13N5O3S/c1-7(10-14-8(6-20-10)11(18)19)13-9(17)2-4-16-5-3-12-15-16/h3,5-7H,2,4H2,1H3,(H,13,17)(H,18,19)
InChIKeyXLXGURRULYHCSL-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(3-pyrazol-1-ylpropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380788
2-[1-[[2-(tetrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373261
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
2-[1-[(1-methylimidazol-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373388
N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide
CID 114389728
2-[1-[3-(cyclopropylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379233
2-[1-(2-imidazol-1-ylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374694
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372493
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372431

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66380996) is 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)CCn1ccnn1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XLXGURRULYHCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-7(10-14-8(6-20-10)11(18)19)13-9(17)2-4-16-5-3-12-15-16/h3,5-7H,2,4H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).