5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one

C11H11Br2N3O — CID 135441006

IUPAC5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCC(Br)C(Br)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H11Br2N3O/c1-7(12)9(13)10-14-11(17)16(15-10)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,14,15,17)
InChIKeyGBUCCYDGQWBNJN-UHFFFAOYSA-N
MW361.04 g/mol
LogP2.78
Rot. Bonds3

About 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one

5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 135441006) has the molecular formula C11H11Br2N3O and a molecular weight of 361.04 g/mol. Its IUPAC name is 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID135441006
Molecular FormulaC11H11Br2N3O
Molecular Weight361.04 g/mol
Exact Mass358.93
IUPAC Name5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCC(Br)C(Br)c1nn(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H11Br2N3O/c1-7(12)9(13)10-14-11(17)16(15-10)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,14,15,17)
InChIKeyGBUCCYDGQWBNJN-UHFFFAOYSA-N
XLogP2.78
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.04
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one (CID 135441006) is 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one is CC(Br)C(Br)c1nn(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is GBUCCYDGQWBNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3O/c1-7(12)9(13)10-14-11(17)16(15-10)8-5-3-2-4-6-8/h2-7,9H,1H3,(H,14,15,17).
What are the key properties of 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one?
5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 361.04 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-dibromopropyl)-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135441006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).