4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole

C14H22BrN3O — CID 102900174

IUPAC4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole
SMILESCCC(Br)c1cn(CC2CCC3(CCCC3)O2)nn1
InChIInChI=1S/C14H22BrN3O/c1-2-12(15)13-10-18(17-16-13)9-11-5-8-14(19-11)6-3-4-7-14/h10-12H,2-9H2,1H3
InChIKeySTLYQWYJRAYWCZ-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.62
Rot. Bonds4

About 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole

4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole (PubChem CID 102900174) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole
PubChem CID102900174
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole
SMILESCCC(Br)c1cn(CC2CCC3(CCCC3)O2)nn1
InChIInChI=1S/C14H22BrN3O/c1-2-12(15)13-10-18(17-16-13)9-11-5-8-14(19-11)6-3-4-7-14/h10-12H,2-9H2,1H3
InChIKeySTLYQWYJRAYWCZ-UHFFFAOYSA-N
XLogP3.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole?
The IUPAC name of 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole (CID 102900174) is 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole.
What is the SMILES notation for 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole?
The canonical SMILES for 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole is CCC(Br)c1cn(CC2CCC3(CCCC3)O2)nn1.
What is the InChIKey of 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole?
The InChIKey is STLYQWYJRAYWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-2-12(15)13-10-18(17-16-13)9-11-5-8-14(19-11)6-3-4-7-14/h10-12H,2-9H2,1H3.
What are the key properties of 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole?
4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole has a molecular weight of 328.25 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropyl)-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)triazole is sourced from PubChem (CID 102900174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).