5-bromo-3-butyltriazole-4-carbonitrile

C7H9BrN4 — CID 69382866

IUPAC5-bromo-3-butyltriazole-4-carbonitrile
SMILESCCCCn1nnc(Br)c1C#N
InChIInChI=1S/C7H9BrN4/c1-2-3-4-12-6(5-9)7(8)10-11-12/h2-4H2,1H3
InChIKeyQPIXDICWSRXCSR-UHFFFAOYSA-N
MW229.08 g/mol
LogP1.71
Rot. Bonds3

About 5-bromo-3-butyltriazole-4-carbonitrile

5-bromo-3-butyltriazole-4-carbonitrile (PubChem CID 69382866) has the molecular formula C7H9BrN4 and a molecular weight of 229.08 g/mol. Its IUPAC name is 5-bromo-3-butyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-butyltriazole-4-carbonitrile
PubChem CID69382866
Molecular FormulaC7H9BrN4
Molecular Weight229.08 g/mol
Exact Mass228.00
IUPAC Name5-bromo-3-butyltriazole-4-carbonitrile
SMILESCCCCn1nnc(Br)c1C#N
InChIInChI=1S/C7H9BrN4/c1-2-3-4-12-6(5-9)7(8)10-11-12/h2-4H2,1H3
InChIKeyQPIXDICWSRXCSR-UHFFFAOYSA-N
XLogP1.71
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butyltriazole-4-carbonitrile?
The IUPAC name of 5-bromo-3-butyltriazole-4-carbonitrile (CID 69382866) is 5-bromo-3-butyltriazole-4-carbonitrile.
What is the SMILES notation for 5-bromo-3-butyltriazole-4-carbonitrile?
The canonical SMILES for 5-bromo-3-butyltriazole-4-carbonitrile is CCCCn1nnc(Br)c1C#N.
What is the InChIKey of 5-bromo-3-butyltriazole-4-carbonitrile?
The InChIKey is QPIXDICWSRXCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN4/c1-2-3-4-12-6(5-9)7(8)10-11-12/h2-4H2,1H3.
What are the key properties of 5-bromo-3-butyltriazole-4-carbonitrile?
5-bromo-3-butyltriazole-4-carbonitrile has a molecular weight of 229.08 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butyltriazole-4-carbonitrile is sourced from PubChem (CID 69382866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).