5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid

C10H13N5O3 — CID 55134420

IUPAC5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1Cc1ncno1
InChIInChI=1S/C10H13N5O3/c1-10(2,3)8-7(9(16)17)13-14-15(8)4-6-11-5-12-18-6/h5H,4H2,1-3H3,(H,16,17)
InChIKeyYMQXCTAOFVTNPR-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.71
Rot. Bonds3

About 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid

5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid (PubChem CID 55134420) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid
PubChem CID55134420
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1Cc1ncno1
InChIInChI=1S/C10H13N5O3/c1-10(2,3)8-7(9(16)17)13-14-15(8)4-6-11-5-12-18-6/h5H,4H2,1-3H3,(H,16,17)
InChIKeyYMQXCTAOFVTNPR-UHFFFAOYSA-N
XLogP0.71
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid (CID 55134420) is 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1Cc1ncno1.
What is the InChIKey of 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is YMQXCTAOFVTNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-10(2,3)8-7(9(16)17)13-14-15(8)4-6-11-5-12-18-6/h5H,4H2,1-3H3,(H,16,17).
What are the key properties of 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid?
5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 55134420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).