5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol

C12H16BrN3O — CID 166061587

IUPAC5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol
SMILESCc1c(Br)ccc2c1nnn2CCCCCO
InChIInChI=1S/C12H16BrN3O/c1-9-10(13)5-6-11-12(9)14-15-16(11)7-3-2-4-8-17/h5-6,17H,2-4,7-8H2,1H3
InChIKeyIPWIZDOOJCRHHK-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.66
Rot. Bonds5

About 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol

5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol (PubChem CID 166061587) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol.

Molecular Properties

Compound Name5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol
PubChem CID166061587
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol
SMILESCc1c(Br)ccc2c1nnn2CCCCCO
InChIInChI=1S/C12H16BrN3O/c1-9-10(13)5-6-11-12(9)14-15-16(11)7-3-2-4-8-17/h5-6,17H,2-4,7-8H2,1H3
InChIKeyIPWIZDOOJCRHHK-UHFFFAOYSA-N
XLogP2.66
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol?
The IUPAC name of 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol (CID 166061587) is 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol.
What is the SMILES notation for 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol?
The canonical SMILES for 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol is Cc1c(Br)ccc2c1nnn2CCCCCO.
What is the InChIKey of 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol?
The InChIKey is IPWIZDOOJCRHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-9-10(13)5-6-11-12(9)14-15-16(11)7-3-2-4-8-17/h5-6,17H,2-4,7-8H2,1H3.
What are the key properties of 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol?
5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol has a molecular weight of 298.18 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol is sourced from PubChem (CID 166061587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).