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

C13H16BrN3 — CID 102527355

IUPAC1-[(4-bromophenyl)methyl]-4-butyltriazole
SMILESCCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C13H16BrN3/c1-2-3-4-13-10-17(16-15-13)9-11-5-7-12(14)8-6-11/h5-8,10H,2-4,9H2,1H3
InChIKeyWPSXJDKPYRFDQH-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.43
Rot. Bonds5

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

1-[(4-bromophenyl)methyl]-4-butyltriazole (PubChem CID 102527355) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-butyltriazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-butyltriazole
PubChem CID102527355
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name1-[(4-bromophenyl)methyl]-4-butyltriazole
SMILESCCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C13H16BrN3/c1-2-3-4-13-10-17(16-15-13)9-11-5-7-12(14)8-6-11/h5-8,10H,2-4,9H2,1H3
InChIKeyWPSXJDKPYRFDQH-UHFFFAOYSA-N
XLogP3.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-butyltriazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-butyltriazole (CID 102527355) is 1-[(4-bromophenyl)methyl]-4-butyltriazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-butyltriazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-butyltriazole is CCCCc1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-butyltriazole?
The InChIKey is WPSXJDKPYRFDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-2-3-4-13-10-17(16-15-13)9-11-5-7-12(14)8-6-11/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-butyltriazole?
1-[(4-bromophenyl)methyl]-4-butyltriazole has a molecular weight of 294.20 g/mol, XLogP of 3.43, 5 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-butyltriazole is sourced from PubChem (CID 102527355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).