1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid

C8H9N5O2S2 — CID 60877306

IUPAC1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
SMILESCc1nnc(SCCn2cc(C(=O)O)nn2)s1
InChIInChI=1S/C8H9N5O2S2/c1-5-9-11-8(17-5)16-3-2-13-4-6(7(14)15)10-12-13/h4H,2-3H2,1H3,(H,14,15)
InChIKeyIUFGJJUHHCYWDA-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.93
Rot. Bonds5

About 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid

1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (PubChem CID 60877306) has the molecular formula C8H9N5O2S2 and a molecular weight of 271.33 g/mol. Its IUPAC name is 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
PubChem CID60877306
Molecular FormulaC8H9N5O2S2
Molecular Weight271.33 g/mol
Exact Mass271.02
IUPAC Name1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
SMILESCc1nnc(SCCn2cc(C(=O)O)nn2)s1
InChIInChI=1S/C8H9N5O2S2/c1-5-9-11-8(17-5)16-3-2-13-4-6(7(14)15)10-12-13/h4H,2-3H2,1H3,(H,14,15)
InChIKeyIUFGJJUHHCYWDA-UHFFFAOYSA-N
XLogP0.93
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid (CID 60877306) is 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is Cc1nnc(SCCn2cc(C(=O)O)nn2)s1.
What is the InChIKey of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
The InChIKey is IUFGJJUHHCYWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S2/c1-5-9-11-8(17-5)16-3-2-13-4-6(7(14)15)10-12-13/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid?
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid has a molecular weight of 271.33 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 60877306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).