1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid

C9H9N3O2S2 — CID 29082380

IUPAC1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2cccs2)nn1
InChIInChI=1S/C9H9N3O2S2/c13-9(14)7-6-12(11-10-7)3-5-16-8-2-1-4-15-8/h1-2,4,6H,3,5H2,(H,13,14)
InChIKeyNBRZXVAPISQEAK-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.83
Rot. Bonds5

About 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid

1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid (PubChem CID 29082380) has the molecular formula C9H9N3O2S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid
PubChem CID29082380
Molecular FormulaC9H9N3O2S2
Molecular Weight255.32 g/mol
Exact Mass255.01
IUPAC Name1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2cccs2)nn1
InChIInChI=1S/C9H9N3O2S2/c13-9(14)7-6-12(11-10-7)3-5-16-8-2-1-4-15-8/h1-2,4,6H,3,5H2,(H,13,14)
InChIKeyNBRZXVAPISQEAK-UHFFFAOYSA-N
XLogP1.83
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-Thiophen-2-yltriazole-4-carboxylic acid
CID 69653553
1-(2-Thiophen-2-ylsulfonylethyl)triazole-4-carboxylic acid
CID 29082372
1-[2-[Methyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43528373
1-(2-Thiophen-2-ylsulfinylethyl)triazole-4-carboxylic acid
CID 61302174
1-[2-[Cyclopropyl(thiophen-3-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61434870
1-[2-[Methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62058931
1-[(5-Bromothiophen-3-yl)methyl]triazole-4-carboxylic acid
CID 62059433
1-[(thiophen-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 62061066
1-(2-Thiophen-2-ylethyl)triazole-4-carboxylic acid
CID 63774641
1-(2-Thiophen-3-ylethyl)triazole-4-carboxylic acid
CID 64085336
1-[2-(Thiophen-2-ylsulfonylamino)ethyl]triazole-4-carboxylic acid
CID 65947770
1-[2-[(3-Bromothiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid
CID 65948541

Frequently Asked Questions

What is the IUPAC name of 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid (CID 29082380) is 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2cccs2)nn1.
What is the InChIKey of 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid?
The InChIKey is NBRZXVAPISQEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S2/c13-9(14)7-6-12(11-10-7)3-5-16-8-2-1-4-15-8/h1-2,4,6H,3,5H2,(H,13,14).
What are the key properties of 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid?
1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid has a molecular weight of 255.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 29082380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).