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

C9H10N4O2S — CID 62059593

IUPAC1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1nc(Cn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C9H10N4O2S/c1-2-8-10-6(5-16-8)3-13-4-7(9(14)15)11-12-13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyDYTSWHROKUOPBD-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.04
Rot. Bonds4

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

1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059593) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID62059593
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1nc(Cn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C9H10N4O2S/c1-2-8-10-6(5-16-8)3-13-4-7(9(14)15)11-12-13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyDYTSWHROKUOPBD-UHFFFAOYSA-N
XLogP1.04
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (CID 62059593) is 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is CCc1nc(Cn2cc(C(=O)O)nn2)cs1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is DYTSWHROKUOPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-2-8-10-6(5-16-8)3-13-4-7(9(14)15)11-12-13/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 238.27 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).