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

C14H11BrFN5O — CID 130309379

IUPAC2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C14H11BrFN5O/c1-9-5-17-14(18-6-9)22-8-10-7-21(20-19-10)11-2-3-13(16)12(15)4-11/h2-7H,8H2,1H3
InChIKeyRJEWDKWKOWHKIY-UHFFFAOYSA-N
MW364.18 g/mol
LogP2.85
Rot. Bonds4

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

2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine (PubChem CID 130309379) 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]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
PubChem CID130309379
Molecular FormulaC14H11BrFN5O
Molecular Weight364.18 g/mol
Exact Mass363.01
IUPAC Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C14H11BrFN5O/c1-9-5-17-14(18-6-9)22-8-10-7-21(20-19-10)11-2-3-13(16)12(15)4-11/h2-7H,8H2,1H3
InChIKeyRJEWDKWKOWHKIY-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

Analyze 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
The IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine (CID 130309379) is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine.
What is the SMILES notation for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
The canonical SMILES for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine is Cc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1.
What is the InChIKey of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
The InChIKey is RJEWDKWKOWHKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN5O/c1-9-5-17-14(18-6-9)22-8-10-7-21(20-19-10)11-2-3-13(16)12(15)4-11/h2-7H,8H2,1H3.
What are the key properties of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine?
2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-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]-5-methylpyrimidine is sourced from PubChem (CID 130309379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).