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

C10H12N4O2S — CID 62059774

IUPAC1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)c1nc(Cn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C10H12N4O2S/c1-6(2)9-11-7(5-17-9)3-14-4-8(10(15)16)12-13-14/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeySINPTQDUQYJERZ-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.60
Rot. Bonds4

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

1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62059774) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID62059774
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)c1nc(Cn2cc(C(=O)O)nn2)cs1
InChIInChI=1S/C10H12N4O2S/c1-6(2)9-11-7(5-17-9)3-14-4-8(10(15)16)12-13-14/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeySINPTQDUQYJERZ-UHFFFAOYSA-N
XLogP1.60
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid (CID 62059774) is 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is CC(C)c1nc(Cn2cc(C(=O)O)nn2)cs1.
What is the InChIKey of 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is SINPTQDUQYJERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-6(2)9-11-7(5-17-9)3-14-4-8(10(15)16)12-13-14/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid?
1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 252.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).