1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

C14H15BrN4O — CID 51104129

IUPAC1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCc2c(Br)cccc2C1)n1cncn1
InChIInChI=1S/C14H15BrN4O/c1-10(19-9-16-8-17-19)14(20)18-6-5-12-11(7-18)3-2-4-13(12)15/h2-4,8-10H,5-7H2,1H3
InChIKeyXKRXNNWBCJQVHC-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.19
Rot. Bonds2

About 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 51104129) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID51104129
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(C(=O)N1CCc2c(Br)cccc2C1)n1cncn1
InChIInChI=1S/C14H15BrN4O/c1-10(19-9-16-8-17-19)14(20)18-6-5-12-11(7-18)3-2-4-13(12)15/h2-4,8-10H,5-7H2,1H3
InChIKeyXKRXNNWBCJQVHC-UHFFFAOYSA-N
XLogP2.19
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one (CID 51104129) is 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is CC(C(=O)N1CCc2c(Br)cccc2C1)n1cncn1.
What is the InChIKey of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XKRXNNWBCJQVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-10(19-9-16-8-17-19)14(20)18-6-5-12-11(7-18)3-2-4-13(12)15/h2-4,8-10H,5-7H2,1H3.
What are the key properties of 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one?
1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 335.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 51104129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).