5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid

C11H15N3O3 — CID 63937127

IUPAC5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCOCC2)c1C1CC1
InChIInChI=1S/C11H15N3O3/c15-11(16)9-10(7-1-2-7)14(13-12-9)8-3-5-17-6-4-8/h7-8H,1-6H2,(H,15,16)
InChIKeyXUDMAMHJBDJYEQ-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.21
Rot. Bonds3

About 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid

5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid (PubChem CID 63937127) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid
PubChem CID63937127
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CCOCC2)c1C1CC1
InChIInChI=1S/C11H15N3O3/c15-11(16)9-10(7-1-2-7)14(13-12-9)8-3-5-17-6-4-8/h7-8H,1-6H2,(H,15,16)
InChIKeyXUDMAMHJBDJYEQ-UHFFFAOYSA-N
XLogP1.21
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid (CID 63937127) is 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid is O=C(O)c1nnn(C2CCOCC2)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid?
The InChIKey is XUDMAMHJBDJYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c15-11(16)9-10(7-1-2-7)14(13-12-9)8-3-5-17-6-4-8/h7-8H,1-6H2,(H,15,16).
What are the key properties of 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid?
5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid has a molecular weight of 237.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 63937127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).