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

C16H15BrFN5O — CID 130309410

IUPAC2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine
SMILESCC(C)c1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C16H15BrFN5O/c1-10(2)11-6-19-16(20-7-11)24-9-12-8-23(22-21-12)13-3-4-15(18)14(17)5-13/h3-8,10H,9H2,1-2H3
InChIKeyGPMMBWSCJXNADW-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.66
Rot. Bonds5

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

2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine (PubChem CID 130309410) has the molecular formula C16H15BrFN5O and a molecular weight of 392.23 g/mol. Its IUPAC name is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine.

Molecular Properties

Compound Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine
PubChem CID130309410
Molecular FormulaC16H15BrFN5O
Molecular Weight392.23 g/mol
Exact Mass391.04
IUPAC Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine
SMILESCC(C)c1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C16H15BrFN5O/c1-10(2)11-6-19-16(20-7-11)24-9-12-8-23(22-21-12)13-3-4-15(18)14(17)5-13/h3-8,10H,9H2,1-2H3
InChIKeyGPMMBWSCJXNADW-UHFFFAOYSA-N
XLogP3.66
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.66
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-propan-2-ylpyrimidine?
The IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine (CID 130309410) is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine.
What is the SMILES notation for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine?
The canonical SMILES for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine is CC(C)c1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1.
What is the InChIKey of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine?
The InChIKey is GPMMBWSCJXNADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN5O/c1-10(2)11-6-19-16(20-7-11)24-9-12-8-23(22-21-12)13-3-4-15(18)14(17)5-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine?
2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-propan-2-ylpyrimidine has a molecular weight of 392.23 g/mol, XLogP of 3.66, 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-propan-2-ylpyrimidine is sourced from PubChem (CID 130309410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).