1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid

C13H16N4O3S — CID 94942399

IUPAC1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCCN(CC)C(=O)Cn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C13H16N4O3S/c1-3-16(4-2)10(18)8-17-12(9-6-5-7-21-9)11(13(19)20)14-15-17/h5-7H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyXSYORZORDUYNNR-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.57
Rot. Bonds6

About 1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid

1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 94942399) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID94942399
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCCN(CC)C(=O)Cn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C13H16N4O3S/c1-3-16(4-2)10(18)8-17-12(9-6-5-7-21-9)11(13(19)20)14-15-17/h5-7H,3-4,8H2,1-2H3,(H,19,20)
InChIKeyXSYORZORDUYNNR-UHFFFAOYSA-N
XLogP1.57
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-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-(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-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid (CID 94942399) is 1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid is CCN(CC)C(=O)Cn1nnc(C(=O)O)c1-c1cccs1.
What is the InChIKey of 1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is XSYORZORDUYNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-3-16(4-2)10(18)8-17-12(9-6-5-7-21-9)11(13(19)20)14-15-17/h5-7H,3-4,8H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid?
1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-oxoethyl]-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 94942399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).