2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine

C13H9BrFN5O — CID 130309374

IUPAC2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine
SMILESFc1ccc(-n2cc(COc3ncccn3)nn2)cc1Br
InChIInChI=1S/C13H9BrFN5O/c14-11-6-10(2-3-12(11)15)20-7-9(18-19-20)8-21-13-16-4-1-5-17-13/h1-7H,8H2
InChIKeyDKXZPLYVHRNMFW-UHFFFAOYSA-N
MW350.15 g/mol
LogP2.54
Rot. Bonds4

About 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine

2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine (PubChem CID 130309374) has the molecular formula C13H9BrFN5O and a molecular weight of 350.15 g/mol. Its IUPAC name is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine
PubChem CID130309374
Molecular FormulaC13H9BrFN5O
Molecular Weight350.15 g/mol
Exact Mass349.00
IUPAC Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine
SMILESFc1ccc(-n2cc(COc3ncccn3)nn2)cc1Br
InChIInChI=1S/C13H9BrFN5O/c14-11-6-10(2-3-12(11)15)20-7-9(18-19-20)8-21-13-16-4-1-5-17-13/h1-7H,8H2
InChIKeyDKXZPLYVHRNMFW-UHFFFAOYSA-N
XLogP2.54
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine?
The IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine (CID 130309374) is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine?
The canonical SMILES for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine is Fc1ccc(-n2cc(COc3ncccn3)nn2)cc1Br.
What is the InChIKey of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine?
The InChIKey is DKXZPLYVHRNMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5O/c14-11-6-10(2-3-12(11)15)20-7-9(18-19-20)8-21-13-16-4-1-5-17-13/h1-7H,8H2.
What are the key properties of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine?
2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine has a molecular weight of 350.15 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 130309374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).