2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C9H9N5O3S — CID 113291685

IUPAC2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Cn1ccnn1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H9N5O3S/c15-7(4-14-2-1-11-13-14)10-3-8-12-6(5-18-8)9(16)17/h1-2,5H,3-4H2,(H,10,15)(H,16,17)
InChIKeyZYGWWINUZWWLMP-UHFFFAOYSA-N
MW267.27 g/mol
LogP-0.25
Rot. Bonds5

About 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 113291685) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID113291685
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Name2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Cn1ccnn1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H9N5O3S/c15-7(4-14-2-1-11-13-14)10-3-8-12-6(5-18-8)9(16)17/h1-2,5H,3-4H2,(H,10,15)(H,16,17)
InChIKeyZYGWWINUZWWLMP-UHFFFAOYSA-N
XLogP-0.25
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115460069
2-[(3-imidazol-1-ylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381418
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378898
N-[(4-hydroxyphenyl)methyl]-2-(triazol-1-yl)acetamide
CID 113264687
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[[(2-butylsulfanylacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381427
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434
2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380996

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 113291685) is 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(Cn1ccnn1)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZYGWWINUZWWLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c15-7(4-14-2-1-11-13-14)10-3-8-12-6(5-18-8)9(16)17/h1-2,5H,3-4H2,(H,10,15)(H,16,17).
What are the key properties of 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(triazol-1-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 113291685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).