4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole

C8H13N3O2 — CID 150328531

IUPAC4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole
SMILESc1n[nH]nc1CCCOCC1CO1
InChIInChI=1S/C8H13N3O2/c1(2-7-4-9-11-10-7)3-12-5-8-6-13-8/h4,8H,1-3,5-6H2,(H,9,10,11)
InChIKeyGPDRURXKJCTSTL-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.15
Rot. Bonds6

About 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole

4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole (PubChem CID 150328531) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole.

Molecular Properties

Compound Name4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole
PubChem CID150328531
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole
SMILESc1n[nH]nc1CCCOCC1CO1
InChIInChI=1S/C8H13N3O2/c1(2-7-4-9-11-10-7)3-12-5-8-6-13-8/h4,8H,1-3,5-6H2,(H,9,10,11)
InChIKeyGPDRURXKJCTSTL-UHFFFAOYSA-N
XLogP0.15
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole?
The IUPAC name of 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole (CID 150328531) is 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole.
What is the SMILES notation for 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole?
The canonical SMILES for 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole is c1n[nH]nc1CCCOCC1CO1.
What is the InChIKey of 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole?
The InChIKey is GPDRURXKJCTSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1(2-7-4-9-11-10-7)3-12-5-8-6-13-8/h4,8H,1-3,5-6H2,(H,9,10,11).
What are the key properties of 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole?
4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole has a molecular weight of 183.21 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxiran-2-ylmethoxy)propyl]-2H-triazole is sourced from PubChem (CID 150328531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).