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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Related Compounds

4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate
CID 166061815
5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid
CID 158229360
3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838680
(3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate
CID 175838702
3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838581
3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
CID 175951948
3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838576
ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate
CID 169261546
3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
CID 175315687
ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103106315
[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
CID 175838615
5-bromo-4-methyl-1-[[4-(2-phenylmethoxyethyl)oxan-4-yl]methyl]benzotriazole
CID 166061598

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).