1-(4-butylphenyl)-4-(chloromethyl)triazole

C13H16ClN3 — CID 55066853

IUPAC1-(4-butylphenyl)-4-(chloromethyl)triazole
SMILESCCCCc1ccc(-n2cc(CCl)nn2)cc1
InChIInChI=1S/C13H16ClN3/c1-2-3-4-11-5-7-13(8-6-11)17-10-12(9-14)15-16-17/h5-8,10H,2-4,9H2,1H3
InChIKeyXSMWXUHWBHLINX-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.35
Rot. Bonds5

About 1-(4-butylphenyl)-4-(chloromethyl)triazole

1-(4-butylphenyl)-4-(chloromethyl)triazole (PubChem CID 55066853) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 1-(4-butylphenyl)-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(4-butylphenyl)-4-(chloromethyl)triazole
PubChem CID55066853
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name1-(4-butylphenyl)-4-(chloromethyl)triazole
SMILESCCCCc1ccc(-n2cc(CCl)nn2)cc1
InChIInChI=1S/C13H16ClN3/c1-2-3-4-11-5-7-13(8-6-11)17-10-12(9-14)15-16-17/h5-8,10H,2-4,9H2,1H3
InChIKeyXSMWXUHWBHLINX-UHFFFAOYSA-N
XLogP3.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-4-(chloromethyl)triazole?
The IUPAC name of 1-(4-butylphenyl)-4-(chloromethyl)triazole (CID 55066853) is 1-(4-butylphenyl)-4-(chloromethyl)triazole.
What is the SMILES notation for 1-(4-butylphenyl)-4-(chloromethyl)triazole?
The canonical SMILES for 1-(4-butylphenyl)-4-(chloromethyl)triazole is CCCCc1ccc(-n2cc(CCl)nn2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-4-(chloromethyl)triazole?
The InChIKey is XSMWXUHWBHLINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-2-3-4-11-5-7-13(8-6-11)17-10-12(9-14)15-16-17/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 1-(4-butylphenyl)-4-(chloromethyl)triazole?
1-(4-butylphenyl)-4-(chloromethyl)triazole has a molecular weight of 249.75 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-4-(chloromethyl)triazole is sourced from PubChem (CID 55066853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).