5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole

C11H20BrN3 — CID 69382583

IUPAC5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole
SMILESCCCCn1nnc(CC(C)(C)C)c1Br
InChIInChI=1S/C11H20BrN3/c1-5-6-7-15-10(12)9(13-14-15)8-11(2,3)4/h5-8H2,1-4H3
InChIKeyFLIOYYHOUPXQCU-UHFFFAOYSA-N
MW274.21 g/mol
LogP3.43
Rot. Bonds4

About 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole

5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole (PubChem CID 69382583) has the molecular formula C11H20BrN3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole.

Molecular Properties

Compound Name5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole
PubChem CID69382583
Molecular FormulaC11H20BrN3
Molecular Weight274.21 g/mol
Exact Mass273.08
IUPAC Name5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole
SMILESCCCCn1nnc(CC(C)(C)C)c1Br
InChIInChI=1S/C11H20BrN3/c1-5-6-7-15-10(12)9(13-14-15)8-11(2,3)4/h5-8H2,1-4H3
InChIKeyFLIOYYHOUPXQCU-UHFFFAOYSA-N
XLogP3.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole?
The IUPAC name of 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole (CID 69382583) is 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole.
What is the SMILES notation for 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole?
The canonical SMILES for 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole is CCCCn1nnc(CC(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole?
The InChIKey is FLIOYYHOUPXQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3/c1-5-6-7-15-10(12)9(13-14-15)8-11(2,3)4/h5-8H2,1-4H3.
What are the key properties of 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole?
5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole has a molecular weight of 274.21 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-butyl-4-(2,2-dimethylpropyl)triazole is sourced from PubChem (CID 69382583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).