2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

C7H5ClN4O2S — CID 70881117

IUPAC2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCn1ncnc1-c1nc(Cl)sc1C(=O)O
InChIInChI=1S/C7H5ClN4O2S/c1-12-5(9-2-10-12)3-4(6(13)14)15-7(8)11-3/h2H,1H3,(H,13,14)
InChIKeyKNRNVRUYXCWNNG-UHFFFAOYSA-N
MW244.66 g/mol
LogP1.29
Rot. Bonds2

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

2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 70881117) has the molecular formula C7H5ClN4O2S and a molecular weight of 244.66 g/mol. Its IUPAC name is 2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID70881117
Molecular FormulaC7H5ClN4O2S
Molecular Weight244.66 g/mol
Exact Mass243.98
IUPAC Name2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
SMILESCn1ncnc1-c1nc(Cl)sc1C(=O)O
InChIInChI=1S/C7H5ClN4O2S/c1-12-5(9-2-10-12)3-4(6(13)14)15-7(8)11-3/h2H,1H3,(H,13,14)
InChIKeyKNRNVRUYXCWNNG-UHFFFAOYSA-N
XLogP1.29
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.66
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid (CID 70881117) is 2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is Cn1ncnc1-c1nc(Cl)sc1C(=O)O.
What is the InChIKey of 2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KNRNVRUYXCWNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN4O2S/c1-12-5(9-2-10-12)3-4(6(13)14)15-7(8)11-3/h2H,1H3,(H,13,14).
What are the key properties of 2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid?
2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 244.66 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70881117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).