4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole

C13H14BrN3O2 — CID 81448768

IUPAC4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
SMILESCC(Br)c1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C13H14BrN3O2/c1-9(14)11-8-17(16-15-11)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyYPAKWFATRKQODO-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.88
Rot. Bonds2

About 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole

4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole (PubChem CID 81448768) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
PubChem CID81448768
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
SMILESCC(Br)c1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C13H14BrN3O2/c1-9(14)11-8-17(16-15-11)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyYPAKWFATRKQODO-UHFFFAOYSA-N
XLogP2.88
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]ethanamine
CID 114419292
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
CID 66206289
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]butan-1-amine
CID 106226655
4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 62401184
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
CID 106220486
4-(1-bromoethyl)-1-(3-methylphenyl)triazole
CID 81445146
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole
CID 81449682
methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylate
CID 122241226
2-amino-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]propanoic acid
CID 116734811

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole (CID 81448768) is 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole is CC(Br)c1cn(-c2ccc3c(c2)OCCCO3)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole?
The InChIKey is YPAKWFATRKQODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9(14)11-8-17(16-15-11)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole?
4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole has a molecular weight of 324.18 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole is sourced from PubChem (CID 81448768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).