4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole

C14H16BrN3O — CID 104771073

IUPAC4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole
SMILESCC(Br)c1cn(CC2CCOc3ccccc32)nn1
InChIInChI=1S/C14H16BrN3O/c1-10(15)13-9-18(17-16-13)8-11-6-7-19-14-5-3-2-4-12(11)14/h2-5,9-11H,6-8H2,1H3
InChIKeyMOPFXVNKICEWSR-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.30
Rot. Bonds3

About 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole

4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole (PubChem CID 104771073) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole
PubChem CID104771073
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole
SMILESCC(Br)c1cn(CC2CCOc3ccccc32)nn1
InChIInChI=1S/C14H16BrN3O/c1-10(15)13-9-18(17-16-13)8-11-6-7-19-14-5-3-2-4-12(11)14/h2-5,9-11H,6-8H2,1H3
InChIKeyMOPFXVNKICEWSR-UHFFFAOYSA-N
XLogP3.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazol-4-yl]propan-2-amine
CID 104770992
3-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220803
N-[[1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazol-3-yl]methyl]propan-2-amine
CID 104771756
1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazol-3-amine
CID 104768448
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-iodo-1,2,4-triazole
CID 104772475
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-2-propan-2-ylimidazole
CID 104771549
1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazole-4-sulfonamide
CID 104772593
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 104768768
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole (CID 104771073) is 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole is CC(Br)c1cn(CC2CCOc3ccccc32)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole?
The InChIKey is MOPFXVNKICEWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-10(15)13-9-18(17-16-13)8-11-6-7-19-14-5-3-2-4-12(11)14/h2-5,9-11H,6-8H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole?
4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole has a molecular weight of 322.21 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazole is sourced from PubChem (CID 104771073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).