1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid

C12H15N3O4S2 — CID 106729287

IUPAC1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCCCS(=O)(=O)CCn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C12H15N3O4S2/c1-2-7-21(18,19)8-5-15-11(9-4-3-6-20-9)10(12(16)17)13-14-15/h3-4,6H,2,5,7-8H2,1H3,(H,16,17)
InChIKeyMCROJSSTGTYSEM-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.53
Rot. Bonds7

About 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid

1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 106729287) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID106729287
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCCCS(=O)(=O)CCn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C12H15N3O4S2/c1-2-7-21(18,19)8-5-15-11(9-4-3-6-20-9)10(12(16)17)13-14-15/h3-4,6H,2,5,7-8H2,1H3,(H,16,17)
InChIKeyMCROJSSTGTYSEM-UHFFFAOYSA-N
XLogP1.53
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645359
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645312
1-(2-ethylsulfonylethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645056
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
ethyl 1-(2-ethylsulfanylethyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645461
1-[(3-bromophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645254
1-[(5-bromofuran-2-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645402

Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid (CID 106729287) is 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid is CCCS(=O)(=O)CCn1nnc(C(=O)O)c1-c1cccs1.
What is the InChIKey of 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is MCROJSSTGTYSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S2/c1-2-7-21(18,19)8-5-15-11(9-4-3-6-20-9)10(12(16)17)13-14-15/h3-4,6H,2,5,7-8H2,1H3,(H,16,17).
What are the key properties of 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 106729287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).