5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole

C15H19Br2N3 — CID 79433016

IUPAC5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(CBr)c1cccc(Br)c1
InChIInChI=1S/C15H19Br2N3/c1-11(2)9-20-15(18-10-19-20)7-13(8-16)12-4-3-5-14(17)6-12/h3-6,10-11,13H,7-9H2,1-2H3
InChIKeyBKSRINSJLJRZJD-UHFFFAOYSA-N
MW401.15 g/mol
LogP4.42
Rot. Bonds6

About 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole

5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole (PubChem CID 79433016) has the molecular formula C15H19Br2N3 and a molecular weight of 401.15 g/mol. Its IUPAC name is 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
PubChem CID79433016
Molecular FormulaC15H19Br2N3
Molecular Weight401.15 g/mol
Exact Mass398.99
IUPAC Name5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1ncnc1CC(CBr)c1cccc(Br)c1
InChIInChI=1S/C15H19Br2N3/c1-11(2)9-20-15(18-10-19-20)7-13(8-16)12-4-3-5-14(17)6-12/h3-6,10-11,13H,7-9H2,1-2H3
InChIKeyBKSRINSJLJRZJD-UHFFFAOYSA-N
XLogP4.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.15
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-bromo-2-(3-methylphenyl)propyl]-1-propyl-1,2,4-triazole
CID 79424338
2-(3-bromophenyl)-N-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79442684
1-(3-aminophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 106695869
1-(3-bromophenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66145303
5-(3-chloro-2-methyl-3-phenylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 104846419
2-(4-chlorophenyl)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-amine
CID 79441588
1-(5-bromo-2-chlorophenyl)-N-methyl-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 105000124
(1S)-1-[4-bromo-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]ethanamine
CID 102946997
N-[2-(3-bromophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propyl]cyclopropanamine
CID 79443583
1-(3-bromo-4-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 115566519
1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 82809313
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-phenylpentan-2-amine
CID 105000015

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole (CID 79433016) is 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1ncnc1CC(CBr)c1cccc(Br)c1.
What is the InChIKey of 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is BKSRINSJLJRZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3/c1-11(2)9-20-15(18-10-19-20)7-13(8-16)12-4-3-5-14(17)6-12/h3-6,10-11,13H,7-9H2,1-2H3.
What are the key properties of 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole?
5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 401.15 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(3-bromophenyl)propyl]-1-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 79433016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).