2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine

C15H13BrFN5O — CID 130309404

IUPAC2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
SMILESCCc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C15H13BrFN5O/c1-2-10-6-18-15(19-7-10)23-9-11-8-22(21-20-11)12-3-4-14(17)13(16)5-12/h3-8H,2,9H2,1H3
InChIKeyZANMWPGPVSXQRZ-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.10
Rot. Bonds5

About 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine

2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine (PubChem CID 130309404) has the molecular formula C15H13BrFN5O and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
PubChem CID130309404
Molecular FormulaC15H13BrFN5O
Molecular Weight378.21 g/mol
Exact Mass377.03
IUPAC Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
SMILESCCc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C15H13BrFN5O/c1-2-10-6-18-15(19-7-10)23-9-11-8-22(21-20-11)12-3-4-14(17)13(16)5-12/h3-8H,2,9H2,1H3
InChIKeyZANMWPGPVSXQRZ-UHFFFAOYSA-N
XLogP3.10
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.10
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]-5-ethylpyrimidine?
The IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine (CID 130309404) is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine.
What is the SMILES notation for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine?
The canonical SMILES for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine is CCc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1.
What is the InChIKey of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine?
The InChIKey is ZANMWPGPVSXQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN5O/c1-2-10-6-18-15(19-7-10)23-9-11-8-22(21-20-11)12-3-4-14(17)13(16)5-12/h3-8H,2,9H2,1H3.
What are the key properties of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine?
2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine has a molecular weight of 378.21 g/mol, XLogP of 3.10, 5 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]-5-ethylpyrimidine is sourced from PubChem (CID 130309404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).