2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid

C10H12N4O3S — CID 121303856

IUPAC2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESCn1c(-c2nc(C(=O)O)cs2)nnc1C(C)(C)O
InChIInChI=1S/C10H12N4O3S/c1-10(2,17)9-13-12-6(14(9)3)7-11-5(4-18-7)8(15)16/h4,17H,1-3H3,(H,15,16)
InChIKeyVWDIVYKUTKAZBF-UHFFFAOYSA-N
MW268.30 g/mol
LogP0.86
Rot. Bonds3

About 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121303856) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121303856
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESCn1c(-c2nc(C(=O)O)cs2)nnc1C(C)(C)O
InChIInChI=1S/C10H12N4O3S/c1-10(2,17)9-13-12-6(14(9)3)7-11-5(4-18-7)8(15)16/h4,17H,1-3H3,(H,15,16)
InChIKeyVWDIVYKUTKAZBF-UHFFFAOYSA-N
XLogP0.86
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid (CID 121303856) is 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid is Cn1c(-c2nc(C(=O)O)cs2)nnc1C(C)(C)O.
What is the InChIKey of 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VWDIVYKUTKAZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-10(2,17)9-13-12-6(14(9)3)7-11-5(4-18-7)8(15)16/h4,17H,1-3H3,(H,15,16).
What are the key properties of 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 268.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxypropan-2-yl)-4-methyl-1,2,4-triazol-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121303856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).