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

C13H15BrFN3 — CID 170948658

IUPAC3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CC(C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3/c1-13(2,7-12-17-16-8-18(12)3)9-4-5-11(15)10(14)6-9/h4-6,8H,7H2,1-3H3
InChIKeyXSKPUMPBNYOFKF-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.24
Rot. Bonds3

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

3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole (PubChem CID 170948658) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole
PubChem CID170948658
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CC(C)(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3/c1-13(2,7-12-17-16-8-18(12)3)9-4-5-11(15)10(14)6-9/h4-6,8H,7H2,1-3H3
InChIKeyXSKPUMPBNYOFKF-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole (CID 170948658) is 3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole is Cn1cnnc1CC(C)(C)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole?
The InChIKey is XSKPUMPBNYOFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-13(2,7-12-17-16-8-18(12)3)9-4-5-11(15)10(14)6-9/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole?
3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole has a molecular weight of 312.19 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-4-fluorophenyl)-2-methylpropyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 170948658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).