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

C8H8N4O2S2 — CID 18708141

IUPAC2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1ncn(Sc2ncc(C(=O)O)s2)n1
InChIInChI=1S/C8H8N4O2S2/c1-2-6-10-4-12(11-6)16-8-9-3-5(15-8)7(13)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyADKZRHVKVOHERZ-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.55
Rot. Bonds4

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

2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 18708141) has the molecular formula C8H8N4O2S2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
PubChem CID18708141
Molecular FormulaC8H8N4O2S2
Molecular Weight256.31 g/mol
Exact Mass256.01
IUPAC Name2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1ncn(Sc2ncc(C(=O)O)s2)n1
InChIInChI=1S/C8H8N4O2S2/c1-2-6-10-4-12(11-6)16-8-9-3-5(15-8)7(13)14/h3-4H,2H2,1H3,(H,13,14)
InChIKeyADKZRHVKVOHERZ-UHFFFAOYSA-N
XLogP1.55
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid (CID 18708141) is 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is CCc1ncn(Sc2ncc(C(=O)O)s2)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ADKZRHVKVOHERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S2/c1-2-6-10-4-12(11-6)16-8-9-3-5(15-8)7(13)14/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid?
2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 18708141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).