1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid

C9H9N5O3S — CID 62060397

IUPAC1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCC(=O)Nc1nc(Cn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C9H9N5O3S/c1-5(15)10-9-11-6(4-18-9)2-14-3-7(8(16)17)12-13-14/h3-4H,2H2,1H3,(H,16,17)(H,10,11,15)
InChIKeyHSDAJARAKUDDRC-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.44
Rot. Bonds4

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

1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62060397) has the molecular formula C9H9N5O3S and a molecular weight of 267.27 g/mol. Its IUPAC name is 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID62060397
Molecular FormulaC9H9N5O3S
Molecular Weight267.27 g/mol
Exact Mass267.04
IUPAC Name1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCC(=O)Nc1nc(Cn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C9H9N5O3S/c1-5(15)10-9-11-6(4-18-9)2-14-3-7(8(16)17)12-13-14/h3-4H,2H2,1H3,(H,16,17)(H,10,11,15)
InChIKeyHSDAJARAKUDDRC-UHFFFAOYSA-N
XLogP0.44
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.44
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
3-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107460976
N-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 66213821
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 130566930
2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 43521730
N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]acetamide
CID 47263059
1-(1,2,5-thiadiazol-3-ylmethyl)triazole-4-carboxylic acid
CID 131123688
1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784130
2,2,2-trifluoro-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]triazol-4-yl]ethanone
CID 55092155
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289802
N-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 103728439
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385

Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (CID 62060397) is 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is CC(=O)Nc1nc(Cn2cc(C(=O)O)nn2)cs1.
What is the InChIKey of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is HSDAJARAKUDDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3S/c1-5(15)10-9-11-6(4-18-9)2-14-3-7(8(16)17)12-13-14/h3-4H,2H2,1H3,(H,16,17)(H,10,11,15).
What are the key properties of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).