1-[(4-bromophenyl)methyl]-4-octyltriazole

C17H24BrN3 — CID 139593796

IUPAC1-[(4-bromophenyl)methyl]-4-octyltriazole
SMILESCCCCCCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C17H24BrN3/c1-2-3-4-5-6-7-8-17-14-21(20-19-17)13-15-9-11-16(18)12-10-15/h9-12,14H,2-8,13H2,1H3
InChIKeyMDVHQPRJSSYWBF-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.99
Rot. Bonds9

About 1-[(4-bromophenyl)methyl]-4-octyltriazole

1-[(4-bromophenyl)methyl]-4-octyltriazole (PubChem CID 139593796) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-octyltriazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-octyltriazole
PubChem CID139593796
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC Name1-[(4-bromophenyl)methyl]-4-octyltriazole
SMILESCCCCCCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C17H24BrN3/c1-2-3-4-5-6-7-8-17-14-21(20-19-17)13-15-9-11-16(18)12-10-15/h9-12,14H,2-8,13H2,1H3
InChIKeyMDVHQPRJSSYWBF-UHFFFAOYSA-N
XLogP4.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(4-bromophenyl)methyl]-4-octyltriazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-octyltriazole (CID 139593796) is 1-[(4-bromophenyl)methyl]-4-octyltriazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-octyltriazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-octyltriazole is CCCCCCCCc1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-octyltriazole?
The InChIKey is MDVHQPRJSSYWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-2-3-4-5-6-7-8-17-14-21(20-19-17)13-15-9-11-16(18)12-10-15/h9-12,14H,2-8,13H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-octyltriazole?
1-[(4-bromophenyl)methyl]-4-octyltriazole has a molecular weight of 350.30 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-octyltriazole is sourced from PubChem (CID 139593796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).