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

C11H8N4O2S2 — CID 62060074

IUPAC1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C11H8N4O2S2/c16-11(17)9-4-15(14-13-9)3-8-6-19-10(12-8)7-1-2-18-5-7/h1-2,4-6H,3H2,(H,16,17)
InChIKeySIYLKHDQAQHWSH-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.21
Rot. Bonds4

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

1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62060074) has the molecular formula C11H8N4O2S2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID62060074
Molecular FormulaC11H8N4O2S2
Molecular Weight292.35 g/mol
Exact Mass292.01
IUPAC Name1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2csc(-c3ccsc3)n2)nn1
InChIInChI=1S/C11H8N4O2S2/c16-11(17)9-4-15(14-13-9)3-8-6-19-10(12-8)7-1-2-18-5-7/h1-2,4-6H,3H2,(H,16,17)
InChIKeySIYLKHDQAQHWSH-UHFFFAOYSA-N
XLogP2.21
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (CID 62060074) is 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is O=C(O)c1cn(Cc2csc(-c3ccsc3)n2)nn1.
What is the InChIKey of 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is SIYLKHDQAQHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S2/c16-11(17)9-4-15(14-13-9)3-8-6-19-10(12-8)7-1-2-18-5-7/h1-2,4-6H,3H2,(H,16,17).
What are the key properties of 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 292.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).