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

C9H10N4O2S2 — CID 29082266

IUPAC1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
SMILESCc1csc(SCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C9H10N4O2S2/c1-6-5-17-9(10-6)16-3-2-13-4-7(8(14)15)11-12-13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyDSNJGJNSBXCIOK-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.53
Rot. Bonds5

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

1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (PubChem CID 29082266) has the molecular formula C9H10N4O2S2 and a molecular weight of 270.34 g/mol. Its IUPAC name is 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
PubChem CID29082266
Molecular FormulaC9H10N4O2S2
Molecular Weight270.34 g/mol
Exact Mass270.02
IUPAC Name1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
SMILESCc1csc(SCCn2cc(C(=O)O)nn2)n1
InChIInChI=1S/C9H10N4O2S2/c1-6-5-17-9(10-6)16-3-2-13-4-7(8(14)15)11-12-13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyDSNJGJNSBXCIOK-UHFFFAOYSA-N
XLogP1.53
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (CID 29082266) is 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is Cc1csc(SCCn2cc(C(=O)O)nn2)n1.
What is the InChIKey of 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The InChIKey is DSNJGJNSBXCIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S2/c1-6-5-17-9(10-6)16-3-2-13-4-7(8(14)15)11-12-13/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid has a molecular weight of 270.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).