5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid

C13H12N4O3S — CID 62060911

IUPAC5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1cc(-c2cccs2)on1
InChIInChI=1S/C13H12N4O3S/c1-2-9-12(13(18)19)14-16-17(9)7-8-6-10(20-15-8)11-4-3-5-21-11/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyXFCOFLGVIDZVGM-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.30
Rot. Bonds5

About 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid

5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62060911) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID62060911
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1cc(-c2cccs2)on1
InChIInChI=1S/C13H12N4O3S/c1-2-9-12(13(18)19)14-16-17(9)7-8-6-10(20-15-8)11-4-3-5-21-11/h3-6H,2,7H2,1H3,(H,18,19)
InChIKeyXFCOFLGVIDZVGM-UHFFFAOYSA-N
XLogP2.30
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62060129
1-phenyl-4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]tetrazol-5-one
CID 17423081
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645327
5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
1-ethyl-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82207138
2-[1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79611090
phenyl-[4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 8597017
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 102645388
1-methyl-3-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]imidazolidine-2,4,5-trione
CID 17407840
N-butan-2-yl-2-(5-thiophen-2-yl-1,2-oxazol-3-yl)acetamide
CID 16879446
1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azepane-2-carboxylic acid
CID 64564317
1-(carboxymethyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 82202307

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid (CID 62060911) is 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1cc(-c2cccs2)on1.
What is the InChIKey of 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is XFCOFLGVIDZVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-2-9-12(13(18)19)14-16-17(9)7-8-6-10(20-15-8)11-4-3-5-21-11/h3-6H,2,7H2,1H3,(H,18,19).
What are the key properties of 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid?
5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).