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

C13H17N5O3 — CID 62056331

IUPAC5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid
SMILESCC(C)Cc1noc(Cn2nnc(C(=O)O)c2C2CC2)n1
InChIInChI=1S/C13H17N5O3/c1-7(2)5-9-14-10(21-16-9)6-18-12(8-3-4-8)11(13(19)20)15-17-18/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyATGQUEJKSZDTQU-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.48
Rot. Bonds6

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

5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid (PubChem CID 62056331) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid
PubChem CID62056331
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid
SMILESCC(C)Cc1noc(Cn2nnc(C(=O)O)c2C2CC2)n1
InChIInChI=1S/C13H17N5O3/c1-7(2)5-9-14-10(21-16-9)6-18-12(8-3-4-8)11(13(19)20)15-17-18/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyATGQUEJKSZDTQU-UHFFFAOYSA-N
XLogP1.48
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-Cyclopropyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 55029468
1-[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 55029509
1-[(3-Methyl-1,2,4-oxadiazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55029560
5-Ethyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 55029604
5-Cyclopropyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 55029703
5-Ethyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 55029870
1-[(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyltriazole-4-carboxylic acid
CID 55030006
1-(1,2,4-Oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylic acid
CID 55030055
5-Tert-butyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 55031546
5-Tert-butyl-1-(1,2,4-oxadiazol-5-ylmethyl)triazole-4-carboxylic acid
CID 55134420
1-(1,2,4-Oxadiazol-5-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 55134616
1-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62053681

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid (CID 62056331) is 5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid is CC(C)Cc1noc(Cn2nnc(C(=O)O)c2C2CC2)n1.
What is the InChIKey of 5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is ATGQUEJKSZDTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-7(2)5-9-14-10(21-16-9)6-18-12(8-3-4-8)11(13(19)20)15-17-18/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid?
5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62056331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).