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

C14H11BrFN5O — CID 130309385

IUPAC2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine
SMILESCc1ccnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)n1
InChIInChI=1S/C14H11BrFN5O/c1-9-4-5-17-14(18-9)22-8-10-7-21(20-19-10)11-2-3-13(16)12(15)6-11/h2-7H,8H2,1H3
InChIKeyPEZBPEZARHKLSI-UHFFFAOYSA-N
MW364.18 g/mol
LogP2.85
Rot. Bonds4

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

2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine (PubChem CID 130309385) has the molecular formula C14H11BrFN5O and a molecular weight of 364.18 g/mol. Its IUPAC name is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine
PubChem CID130309385
Molecular FormulaC14H11BrFN5O
Molecular Weight364.18 g/mol
Exact Mass363.01
IUPAC Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine
SMILESCc1ccnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)n1
InChIInChI=1S/C14H11BrFN5O/c1-9-4-5-17-14(18-9)22-8-10-7-21(20-19-10)11-2-3-13(16)12(15)6-11/h2-7H,8H2,1H3
InChIKeyPEZBPEZARHKLSI-UHFFFAOYSA-N
XLogP2.85
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 52.85
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]-4-methylpyrimidine?
The IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine (CID 130309385) is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine.
What is the SMILES notation for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine?
The canonical SMILES for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine is Cc1ccnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)n1.
What is the InChIKey of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine?
The InChIKey is PEZBPEZARHKLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5O/c1-9-4-5-17-14(18-9)22-8-10-7-21(20-19-10)11-2-3-13(16)12(15)6-11/h2-7H,8H2,1H3.
What are the key properties of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine?
2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-4-methylpyrimidine has a molecular weight of 364.18 g/mol, XLogP of 2.85, 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]-4-methylpyrimidine is sourced from PubChem (CID 130309385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).