4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole

C15H24ClN3O — CID 102900177

IUPAC4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole
SMILESCCC(Cl)c1cn(CC2CCC3(CCCCC3)O2)nn1
InChIInChI=1S/C15H24ClN3O/c1-2-13(16)14-11-19(18-17-14)10-12-6-9-15(20-12)7-4-3-5-8-15/h11-13H,2-10H2,1H3
InChIKeyULXRJYDMTJEFRA-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.85
Rot. Bonds4

About 4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole

4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole (PubChem CID 102900177) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole
PubChem CID102900177
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole
SMILESCCC(Cl)c1cn(CC2CCC3(CCCCC3)O2)nn1
InChIInChI=1S/C15H24ClN3O/c1-2-13(16)14-11-19(18-17-14)10-12-6-9-15(20-12)7-4-3-5-8-15/h11-13H,2-10H2,1H3
InChIKeyULXRJYDMTJEFRA-UHFFFAOYSA-N
XLogP3.85
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.85
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-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole?
The IUPAC name of 4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole (CID 102900177) is 4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole?
The canonical SMILES for 4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole is CCC(Cl)c1cn(CC2CCC3(CCCCC3)O2)nn1.
What is the InChIKey of 4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole?
The InChIKey is ULXRJYDMTJEFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O/c1-2-13(16)14-11-19(18-17-14)10-12-6-9-15(20-12)7-4-3-5-8-15/h11-13H,2-10H2,1H3.
What are the key properties of 4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole?
4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole has a molecular weight of 297.83 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole is sourced from PubChem (CID 102900177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).