1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid

C11H17N3O3 — CID 55030051

IUPAC1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC1CCOC1
InChIInChI=1S/C11H17N3O3/c1-7(2)10-9(11(15)16)12-13-14(10)5-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyQGCAPXIZWLUYQJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.14
Rot. Bonds4

About 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 55030051) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID55030051
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC1CCOC1
InChIInChI=1S/C11H17N3O3/c1-7(2)10-9(11(15)16)12-13-14(10)5-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyQGCAPXIZWLUYQJ-UHFFFAOYSA-N
XLogP1.14
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 55030051) is 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CC1CCOC1.
What is the InChIKey of 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is QGCAPXIZWLUYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7(2)10-9(11(15)16)12-13-14(10)5-8-3-4-17-6-8/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-ylmethyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 55030051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).