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

C12H17N5O3 — CID 62055551

IUPAC5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)c1nc(Cn2nnc(C(=O)O)c2C(C)C)no1
InChIInChI=1S/C12H17N5O3/c1-6(2)10-9(12(18)19)14-16-17(10)5-8-13-11(7(3)4)20-15-8/h6-7H,5H2,1-4H3,(H,18,19)
InChIKeyAQSPTMCSTHGBAC-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.65
Rot. Bonds5

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

5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62055551) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID62055551
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)c1nc(Cn2nnc(C(=O)O)c2C(C)C)no1
InChIInChI=1S/C12H17N5O3/c1-6(2)10-9(12(18)19)14-16-17(10)5-8-13-11(7(3)4)20-15-8/h6-7H,5H2,1-4H3,(H,18,19)
InChIKeyAQSPTMCSTHGBAC-UHFFFAOYSA-N
XLogP1.65
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (CID 62055551) is 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is CC(C)c1nc(Cn2nnc(C(=O)O)c2C(C)C)no1.
What is the InChIKey of 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is AQSPTMCSTHGBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-6(2)10-9(12(18)19)14-16-17(10)5-8-13-11(7(3)4)20-15-8/h6-7H,5H2,1-4H3,(H,18,19).
What are the key properties of 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62055551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).