1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid

C9H9N3O2S — CID 82207138

IUPAC1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C9H9N3O2S/c1-2-12-8(6-4-3-5-15-6)7(9(13)14)10-11-12/h3-5H,2H2,1H3,(H,13,14)
InChIKeyCRDBWBAWLYMJLG-UHFFFAOYSA-N
MW223.26 g/mol
LogP1.72
Rot. Bonds3

About 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid

1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 82207138) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID82207138
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCCn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C9H9N3O2S/c1-2-12-8(6-4-3-5-15-6)7(9(13)14)10-11-12/h3-5H,2H2,1H3,(H,13,14)
InChIKeyCRDBWBAWLYMJLG-UHFFFAOYSA-N
XLogP1.72
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 94942399
1-(2-propylsulfonylethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 106729287
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
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-fluorophenyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202313
1-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645312
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-(oxan-2-ylmethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645256
ethyl 1-(2-ethylbutyl)-5-thiophen-2-yltriazole-4-carboxylate
CID 102645463

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid (CID 82207138) is 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid is CCn1nnc(C(=O)O)c1-c1cccs1.
What is the InChIKey of 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is CRDBWBAWLYMJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-2-12-8(6-4-3-5-15-6)7(9(13)14)10-11-12/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid?
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 223.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82207138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).