4-bromo-1-propylbenzotriazole

C9H10BrN3 — CID 155511507

IUPAC4-bromo-1-propylbenzotriazole
SMILESCCCn1nnc2c(Br)cccc21
InChIInChI=1S/C9H10BrN3/c1-2-6-13-8-5-3-4-7(10)9(8)11-12-13/h3-5H,2,6H2,1H3
InChIKeyLUVYLCGMKWSCFS-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.60
Rot. Bonds2

About 4-bromo-1-propylbenzotriazole

4-bromo-1-propylbenzotriazole (PubChem CID 155511507) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 4-bromo-1-propylbenzotriazole.

Molecular Properties

Compound Name4-bromo-1-propylbenzotriazole
PubChem CID155511507
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name4-bromo-1-propylbenzotriazole
SMILESCCCn1nnc2c(Br)cccc21
InChIInChI=1S/C9H10BrN3/c1-2-6-13-8-5-3-4-7(10)9(8)11-12-13/h3-5H,2,6H2,1H3
InChIKeyLUVYLCGMKWSCFS-UHFFFAOYSA-N
XLogP2.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-propylbenzotriazole?
The IUPAC name of 4-bromo-1-propylbenzotriazole (CID 155511507) is 4-bromo-1-propylbenzotriazole.
What is the SMILES notation for 4-bromo-1-propylbenzotriazole?
The canonical SMILES for 4-bromo-1-propylbenzotriazole is CCCn1nnc2c(Br)cccc21.
What is the InChIKey of 4-bromo-1-propylbenzotriazole?
The InChIKey is LUVYLCGMKWSCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3/c1-2-6-13-8-5-3-4-7(10)9(8)11-12-13/h3-5H,2,6H2,1H3.
What are the key properties of 4-bromo-1-propylbenzotriazole?
4-bromo-1-propylbenzotriazole has a molecular weight of 240.10 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-propylbenzotriazole is sourced from PubChem (CID 155511507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).