4-bromo-5-ethyl-2-propyltriazole

C7H12BrN3 — CID 123874173

IUPAC4-bromo-5-ethyl-2-propyltriazole
SMILESCCCn1nc(Br)c(CC)n1
InChIInChI=1S/C7H12BrN3/c1-3-5-11-9-6(4-2)7(8)10-11/h3-5H2,1-2H3
InChIKeyYIVWLJJIQMLMBD-UHFFFAOYSA-N
MW218.10 g/mol
LogP2.01
Rot. Bonds3

About 4-bromo-5-ethyl-2-propyltriazole

4-bromo-5-ethyl-2-propyltriazole (PubChem CID 123874173) has the molecular formula C7H12BrN3 and a molecular weight of 218.10 g/mol. Its IUPAC name is 4-bromo-5-ethyl-2-propyltriazole.

Molecular Properties

Compound Name4-bromo-5-ethyl-2-propyltriazole
PubChem CID123874173
Molecular FormulaC7H12BrN3
Molecular Weight218.10 g/mol
Exact Mass217.02
IUPAC Name4-bromo-5-ethyl-2-propyltriazole
SMILESCCCn1nc(Br)c(CC)n1
InChIInChI=1S/C7H12BrN3/c1-3-5-11-9-6(4-2)7(8)10-11/h3-5H2,1-2H3
InChIKeyYIVWLJJIQMLMBD-UHFFFAOYSA-N
XLogP2.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.10
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-ethyl-2-propyltriazole?
The IUPAC name of 4-bromo-5-ethyl-2-propyltriazole (CID 123874173) is 4-bromo-5-ethyl-2-propyltriazole.
What is the SMILES notation for 4-bromo-5-ethyl-2-propyltriazole?
The canonical SMILES for 4-bromo-5-ethyl-2-propyltriazole is CCCn1nc(Br)c(CC)n1.
What is the InChIKey of 4-bromo-5-ethyl-2-propyltriazole?
The InChIKey is YIVWLJJIQMLMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3/c1-3-5-11-9-6(4-2)7(8)10-11/h3-5H2,1-2H3.
What are the key properties of 4-bromo-5-ethyl-2-propyltriazole?
4-bromo-5-ethyl-2-propyltriazole has a molecular weight of 218.10 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-ethyl-2-propyltriazole is sourced from PubChem (CID 123874173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).