3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole

C14H15BrFN3 — CID 166080018

IUPAC3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(c1cc(F)cc(Br)c1)C1CCC1
InChIInChI=1S/C14H15BrFN3/c1-19-8-17-18-14(19)13(9-3-2-4-9)10-5-11(15)7-12(16)6-10/h5-9,13H,2-4H2,1H3
InChIKeyWGEDBPNIPWAXOZ-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.65
Rot. Bonds3

About 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole

3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole (PubChem CID 166080018) has the molecular formula C14H15BrFN3 and a molecular weight of 324.20 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
PubChem CID166080018
Molecular FormulaC14H15BrFN3
Molecular Weight324.20 g/mol
Exact Mass323.04
IUPAC Name3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C(c1cc(F)cc(Br)c1)C1CCC1
InChIInChI=1S/C14H15BrFN3/c1-19-8-17-18-14(19)13(9-3-2-4-9)10-5-11(15)7-12(16)6-10/h5-9,13H,2-4H2,1H3
InChIKeyWGEDBPNIPWAXOZ-UHFFFAOYSA-N
XLogP3.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole (CID 166080018) is 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1C(c1cc(F)cc(Br)c1)C1CCC1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole?
The InChIKey is WGEDBPNIPWAXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3/c1-19-8-17-18-14(19)13(9-3-2-4-9)10-5-11(15)7-12(16)6-10/h5-9,13H,2-4H2,1H3.
What are the key properties of 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole?
3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole has a molecular weight of 324.20 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)-cyclobutylmethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 166080018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).