2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid

C6H6N6O2S — CID 80571029

IUPAC2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2nn[nH]n2)s1
InChIInChI=1S/C6H6N6O2S/c13-5(14)3-1-7-6(15-3)8-2-4-9-11-12-10-4/h1H,2H2,(H,7,8)(H,13,14)(H,9,10,11,12)
InChIKeyGTRNLNVIJMXAIF-UHFFFAOYSA-N
MW226.22 g/mol
LogP-0.03
Rot. Bonds4

About 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid

2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 80571029) has the molecular formula C6H6N6O2S and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID80571029
Molecular FormulaC6H6N6O2S
Molecular Weight226.22 g/mol
Exact Mass226.03
IUPAC Name2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2nn[nH]n2)s1
InChIInChI=1S/C6H6N6O2S/c13-5(14)3-1-7-6(15-3)8-2-4-9-11-12-10-4/h1H,2H2,(H,7,8)(H,13,14)(H,9,10,11,12)
InChIKeyGTRNLNVIJMXAIF-UHFFFAOYSA-N
XLogP-0.03
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid (CID 80571029) is 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCc2nn[nH]n2)s1.
What is the InChIKey of 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GTRNLNVIJMXAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O2S/c13-5(14)3-1-7-6(15-3)8-2-4-9-11-12-10-4/h1H,2H2,(H,7,8)(H,13,14)(H,9,10,11,12).
What are the key properties of 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 226.22 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-ylmethylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).