2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid

C6H4N4O2S — CID 168950769

IUPAC2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1-c1nccs1
InChIInChI=1S/C6H4N4O2S/c11-5(12)4-8-3-9-10(4)6-7-1-2-13-6/h1-3H,(H,11,12)
InChIKeyIUIIGIXQMHUFNQ-UHFFFAOYSA-N
MW196.19 g/mol
LogP0.42
Rot. Bonds2

About 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid

2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 168950769) has the molecular formula C6H4N4O2S and a molecular weight of 196.19 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid
PubChem CID168950769
Molecular FormulaC6H4N4O2S
Molecular Weight196.19 g/mol
Exact Mass196.01
IUPAC Name2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1-c1nccs1
InChIInChI=1S/C6H4N4O2S/c11-5(12)4-8-3-9-10(4)6-7-1-2-13-6/h1-3H,(H,11,12)
InChIKeyIUIIGIXQMHUFNQ-UHFFFAOYSA-N
XLogP0.42
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylic acid
CID 176658912
1-[2-(1,3-thiazol-2-yl)pyrazol-3-yl]ethyl acetate
CID 174460053
5-chloro-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 82880954
5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220746
2-(1,3-thiazol-2-yl)pyrazol-3-amine
CID 82879868
5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220736
CID 69459233
CID 69459233
(3R)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 30072707
3-chloro-N-[(1S)-1-[2-(1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethylsulfonyl)benzamide
CID 167376954
ethyl 5-amino-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 14051868
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentanoic acid
CID 83042107
2-bromo-6-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoic acid
CID 114888036

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid (CID 168950769) is 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncnn1-c1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is IUIIGIXQMHUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2S/c11-5(12)4-8-3-9-10(4)6-7-1-2-13-6/h1-3H,(H,11,12).
What are the key properties of 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid?
2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 196.19 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 168950769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).