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

C14H11BrFN5O2 — CID 130302341

IUPAC2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C14H11BrFN5O2/c1-22-11-5-17-14(18-6-11)23-8-9-7-21(20-19-9)10-2-3-13(16)12(15)4-10/h2-7H,8H2,1H3
InChIKeyBQSLLRKTYVRHJA-UHFFFAOYSA-N
MW380.18 g/mol
LogP2.55
Rot. Bonds5

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

2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine (PubChem CID 130302341) has the molecular formula C14H11BrFN5O2 and a molecular weight of 380.18 g/mol. Its IUPAC name is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine
PubChem CID130302341
Molecular FormulaC14H11BrFN5O2
Molecular Weight380.18 g/mol
Exact Mass379.01
IUPAC Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C14H11BrFN5O2/c1-22-11-5-17-14(18-6-11)23-8-9-7-21(20-19-9)10-2-3-13(16)12(15)4-10/h2-7H,8H2,1H3
InChIKeyBQSLLRKTYVRHJA-UHFFFAOYSA-N
XLogP2.55
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine?
The IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine (CID 130302341) is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine.
What is the SMILES notation for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine?
The canonical SMILES for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine is COc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1.
What is the InChIKey of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine?
The InChIKey is BQSLLRKTYVRHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5O2/c1-22-11-5-17-14(18-6-11)23-8-9-7-21(20-19-9)10-2-3-13(16)12(15)4-10/h2-7H,8H2,1H3.
What are the key properties of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine?
2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine has a molecular weight of 380.18 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methoxypyrimidine is sourced from PubChem (CID 130302341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).