5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide

C15H20BrFN4O2Si — CID 69003052

IUPAC5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(OCn1nc(-c2cc(Br)ccc2F)nc1C(N)=O)[Si](C)(C)C
InChIInChI=1S/C15H20BrFN4O2Si/c1-9(24(2,3)4)23-8-21-15(13(18)22)19-14(20-21)11-7-10(16)5-6-12(11)17/h5-7,9H,8H2,1-4H3,(H2,18,22)
InChIKeyPUWLYLFSBHGLHK-UHFFFAOYSA-N
MW415.34 g/mol
LogP3.19
Rot. Bonds6

About 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide

5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 69003052) has the molecular formula C15H20BrFN4O2Si and a molecular weight of 415.34 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide
PubChem CID69003052
Molecular FormulaC15H20BrFN4O2Si
Molecular Weight415.34 g/mol
Exact Mass414.05
IUPAC Name5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(OCn1nc(-c2cc(Br)ccc2F)nc1C(N)=O)[Si](C)(C)C
InChIInChI=1S/C15H20BrFN4O2Si/c1-9(24(2,3)4)23-8-21-15(13(18)22)19-14(20-21)11-7-10(16)5-6-12(11)17/h5-7,9H,8H2,1-4H3,(H2,18,22)
InChIKeyPUWLYLFSBHGLHK-UHFFFAOYSA-N
XLogP3.19
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide (CID 69003052) is 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide is CC(OCn1nc(-c2cc(Br)ccc2F)nc1C(N)=O)[Si](C)(C)C.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is PUWLYLFSBHGLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN4O2Si/c1-9(24(2,3)4)23-8-21-15(13(18)22)19-14(20-21)11-7-10(16)5-6-12(11)17/h5-7,9H,8H2,1-4H3,(H2,18,22).
What are the key properties of 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide?
5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 415.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)-2-(1-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 69003052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).