2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid

C11H9N5O3S — CID 107461289

IUPAC2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2nc(-c3cccs3)no2)nn1
InChIInChI=1S/C11H9N5O3S/c17-10(18)4-7-5-16(15-13-7)6-9-12-11(14-19-9)8-2-1-3-20-8/h1-3,5H,4,6H2,(H,17,18)
InChIKeyJDVDPMKBHPXUQR-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.07
Rot. Bonds5

About 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid

2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid (PubChem CID 107461289) has the molecular formula C11H9N5O3S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid
PubChem CID107461289
Molecular FormulaC11H9N5O3S
Molecular Weight291.29 g/mol
Exact Mass291.04
IUPAC Name2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2nc(-c3cccs3)no2)nn1
InChIInChI=1S/C11H9N5O3S/c17-10(18)4-7-5-16(15-13-7)6-9-12-11(14-19-9)8-2-1-3-20-8/h1-3,5H,4,6H2,(H,17,18)
InChIKeyJDVDPMKBHPXUQR-UHFFFAOYSA-N
XLogP1.07
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid with MolForge

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Related Compounds

4-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539212
[1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]triazol-4-yl]methanamine
CID 62056013
ethyl 1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]tetrazole-5-carboxylate
CID 79309077
1,1-difluoro-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63346751
1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62059428
2-methyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79370860
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 55096844
2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 79277058
(2R)-2-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methoxy]propanoic acid
CID 104875022
2-[1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanol
CID 55067381
3-[5-[[4-(aminomethyl)triazol-1-yl]methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921120
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid (CID 107461289) is 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid is O=C(O)Cc1cn(Cc2nc(-c3cccs3)no2)nn1.
What is the InChIKey of 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid?
The InChIKey is JDVDPMKBHPXUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3S/c17-10(18)4-7-5-16(15-13-7)6-9-12-11(14-19-9)8-2-1-3-20-8/h1-3,5H,4,6H2,(H,17,18).
What are the key properties of 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid?
2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid has a molecular weight of 291.29 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).