5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole

C16H21Br2N3 — CID 79445550

IUPAC5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CBr)(CBr)Cc1ccccc1
InChIInChI=1S/C16H21Br2N3/c1-2-8-21-15(19-13-20-21)10-16(11-17,12-18)9-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyHNCJPSQZTMZRGH-UHFFFAOYSA-N
MW415.17 g/mol
LogP4.25
Rot. Bonds8

About 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole

5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole (PubChem CID 79445550) has the molecular formula C16H21Br2N3 and a molecular weight of 415.17 g/mol. Its IUPAC name is 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole
PubChem CID79445550
Molecular FormulaC16H21Br2N3
Molecular Weight415.17 g/mol
Exact Mass413.01
IUPAC Name5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole
SMILESCCCn1ncnc1CC(CBr)(CBr)Cc1ccccc1
InChIInChI=1S/C16H21Br2N3/c1-2-8-21-15(19-13-20-21)10-16(11-17,12-18)9-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3
InChIKeyHNCJPSQZTMZRGH-UHFFFAOYSA-N
XLogP4.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 54.25
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-chloro-2-(chloromethyl)-2-phenylpropyl]-1-propyl-1,2,4-triazole
CID 79448256
2-benzyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79450172
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
CID 79453870
2-benzyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 79013748
2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 80557324
2-benzyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 79013746
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
CID 79453279
(2-propyl-1,2,4-triazol-3-yl)methanamine;hydrochloride
CID 139026277
5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
CID 66048181
[1-phenyl-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105199354
2-(4-methylphenyl)-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propane-1,3-diol
CID 79444434
2-methyl-1-(2-propyl-1,2,4-triazol-3-yl)heptan-2-ol
CID 80557998

Frequently Asked Questions

What is the IUPAC name of 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole?
The IUPAC name of 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole (CID 79445550) is 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole?
The canonical SMILES for 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole is CCCn1ncnc1CC(CBr)(CBr)Cc1ccccc1.
What is the InChIKey of 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole?
The InChIKey is HNCJPSQZTMZRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2N3/c1-2-8-21-15(19-13-20-21)10-16(11-17,12-18)9-14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3.
What are the key properties of 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole?
5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole has a molecular weight of 415.17 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-propyl-1,2,4-triazole is sourced from PubChem (CID 79445550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).