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

C12H13N3O2S — CID 102645359

IUPAC1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCC2CC2)c1-c1cccs1
InChIInChI=1S/C12H13N3O2S/c16-12(17)10-11(9-2-1-7-18-9)15(14-13-10)6-5-8-3-4-8/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyQWSBJFGIOJRNCR-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.50
Rot. Bonds5

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

1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 102645359) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID102645359
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CCC2CC2)c1-c1cccs1
InChIInChI=1S/C12H13N3O2S/c16-12(17)10-11(9-2-1-7-18-9)15(14-13-10)6-5-8-3-4-8/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyQWSBJFGIOJRNCR-UHFFFAOYSA-N
XLogP2.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645256
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645312
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-[(2-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
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
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
5-phenyl-1-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 102642594

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid (CID 102645359) is 1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(CCC2CC2)c1-c1cccs1.
What is the InChIKey of 1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is QWSBJFGIOJRNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c16-12(17)10-11(9-2-1-7-18-9)15(14-13-10)6-5-8-3-4-8/h1-2,7-8H,3-6H2,(H,16,17).
What are the key properties of 1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102645359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).