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

C11H14N4O2S — CID 62059432

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(Cn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C11H14N4O2S/c1-11(2,3)10-12-7(6-18-10)4-15-5-8(9(16)17)13-14-15/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyHAWRBOHZUYRFTD-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.78
Rot. Bonds3

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

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059432) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID62059432
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1nc(Cn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C11H14N4O2S/c1-11(2,3)10-12-7(6-18-10)4-15-5-8(9(16)17)13-14-15/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyHAWRBOHZUYRFTD-UHFFFAOYSA-N
XLogP1.78
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (CID 62059432) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is CC(C)(C)c1nc(Cn2cc(C(=O)O)nn2)cs1.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is HAWRBOHZUYRFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-11(2,3)10-12-7(6-18-10)4-15-5-8(9(16)17)13-14-15/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 266.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).