4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole

C13H20BrN3OS — CID 81449694

IUPAC4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole
SMILESCC(Br)c1cn(C2CCOC3(CCSCC3)C2)nn1
InChIInChI=1S/C13H20BrN3OS/c1-10(14)12-9-17(16-15-12)11-2-5-18-13(8-11)3-6-19-7-4-13/h9-11H,2-8H2,1H3
InChIKeyTUJYKUAYSGPVJP-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.35
Rot. Bonds2

About 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole

4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole (PubChem CID 81449694) has the molecular formula C13H20BrN3OS and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole
PubChem CID81449694
Molecular FormulaC13H20BrN3OS
Molecular Weight346.29 g/mol
Exact Mass345.05
IUPAC Name4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole
SMILESCC(Br)c1cn(C2CCOC3(CCSCC3)C2)nn1
InChIInChI=1S/C13H20BrN3OS/c1-10(14)12-9-17(16-15-12)11-2-5-18-13(8-11)3-6-19-7-4-13/h9-11H,2-8H2,1H3
InChIKeyTUJYKUAYSGPVJP-UHFFFAOYSA-N
XLogP3.35
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(diethoxymethyl)-1-(5-oxaspiro[3.5]nonan-8-yl)triazole
CID 79909027
methyl 1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)triazole-4-carboxylate
CID 103108026
3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79919153
2-[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]propan-2-amine
CID 79919786
N-[[1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazol-4-yl]methyl]propan-2-amine
CID 79910305
4-(1-bromoethyl)-1-(4-methylcyclohexyl)triazole
CID 81449692
4-bromo-3-nitro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole
CID 79908715
1-[1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-2-amine
CID 79919128
N-methyl-1-[3-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)pyrazol-4-yl]methanamine
CID 79922823
2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)imidazole-4-sulfonyl chloride
CID 79908468
N-[[1-(6-oxaspiro[4.5]decan-9-yl)triazol-4-yl]methyl]ethanamine
CID 79909835
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pyrazole-3-carboxylic acid
CID 107344151

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole (CID 81449694) is 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole is CC(Br)c1cn(C2CCOC3(CCSCC3)C2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole?
The InChIKey is TUJYKUAYSGPVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3OS/c1-10(14)12-9-17(16-15-12)11-2-5-18-13(8-11)3-6-19-7-4-13/h9-11H,2-8H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole?
4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole has a molecular weight of 346.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)triazole is sourced from PubChem (CID 81449694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).