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

C12H11N5O3S — CID 62060129

IUPAC5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1noc(-c2cccs2)n1
InChIInChI=1S/C12H11N5O3S/c1-2-7-10(12(18)19)14-16-17(7)6-9-13-11(20-15-9)8-4-3-5-21-8/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyXHJXHPBTAACLJU-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.70
Rot. Bonds5

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

5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62060129) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID62060129
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1noc(-c2cccs2)n1
InChIInChI=1S/C12H11N5O3S/c1-2-7-10(12(18)19)14-16-17(7)6-9-13-11(20-15-9)8-4-3-5-21-8/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyXHJXHPBTAACLJU-UHFFFAOYSA-N
XLogP1.70
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (CID 62060129) is 5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1noc(-c2cccs2)n1.
What is the InChIKey of 5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is XHJXHPBTAACLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S/c1-2-7-10(12(18)19)14-16-17(7)6-9-13-11(20-15-9)8-4-3-5-21-8/h3-5H,2,6H2,1H3,(H,18,19).
What are the key properties of 5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).