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

C14H18BrN3 — CID 139241368

IUPAC1-[(4-bromophenyl)methyl]-4-pentyltriazole
SMILESCCCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C14H18BrN3/c1-2-3-4-5-14-11-18(17-16-14)10-12-6-8-13(15)9-7-12/h6-9,11H,2-5,10H2,1H3
InChIKeyMMRZZEONCAXBIT-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.82
Rot. Bonds6

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

1-[(4-bromophenyl)methyl]-4-pentyltriazole (PubChem CID 139241368) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-pentyltriazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-pentyltriazole
PubChem CID139241368
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name1-[(4-bromophenyl)methyl]-4-pentyltriazole
SMILESCCCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C14H18BrN3/c1-2-3-4-5-14-11-18(17-16-14)10-12-6-8-13(15)9-7-12/h6-9,11H,2-5,10H2,1H3
InChIKeyMMRZZEONCAXBIT-UHFFFAOYSA-N
XLogP3.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.82
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-pentyltriazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-pentyltriazole (CID 139241368) is 1-[(4-bromophenyl)methyl]-4-pentyltriazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-pentyltriazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-pentyltriazole is CCCCCc1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-pentyltriazole?
The InChIKey is MMRZZEONCAXBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-2-3-4-5-14-11-18(17-16-14)10-12-6-8-13(15)9-7-12/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-pentyltriazole?
1-[(4-bromophenyl)methyl]-4-pentyltriazole has a molecular weight of 308.22 g/mol, XLogP of 3.82, 6 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-pentyltriazole is sourced from PubChem (CID 139241368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).