3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one

C11H15N3O2 — CID 50971817

IUPAC3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one
SMILESO=C1OCCC1CCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C11H15N3O2/c15-11-8(5-6-16-11)3-4-9-12-10(14-13-9)7-1-2-7/h7-8H,1-6H2,(H,12,13,14)
InChIKeyYQNUJZJCLMXDDQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.18
Rot. Bonds4

About 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one

3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one (PubChem CID 50971817) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one
PubChem CID50971817
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one
SMILESO=C1OCCC1CCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C11H15N3O2/c15-11-8(5-6-16-11)3-4-9-12-10(14-13-9)7-1-2-7/h7-8H,1-6H2,(H,12,13,14)
InChIKeyYQNUJZJCLMXDDQ-UHFFFAOYSA-N
XLogP1.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one?
The IUPAC name of 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one (CID 50971817) is 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one.
What is the SMILES notation for 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one?
The canonical SMILES for 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one is O=C1OCCC1CCc1nc(C2CC2)n[nH]1.
What is the InChIKey of 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one?
The InChIKey is YQNUJZJCLMXDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c15-11-8(5-6-16-11)3-4-9-12-10(14-13-9)7-1-2-7/h7-8H,1-6H2,(H,12,13,14).
What are the key properties of 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one?
3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one has a molecular weight of 221.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one is sourced from PubChem (CID 50971817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).