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

C15H12F3N5O — CID 130302350

IUPAC2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)nc1
InChIInChI=1S/C15H12F3N5O/c1-9-5-19-15(20-6-9)24-8-10-7-23(22-21-10)11-2-3-13(16)12(4-11)14(17)18/h2-7,14H,8H2,1H3
InChIKeyHOYXXXFMZLRNFX-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.02
Rot. Bonds5

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

2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine (PubChem CID 130302350) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
PubChem CID130302350
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC Name2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)nc1
InChIInChI=1S/C15H12F3N5O/c1-9-5-19-15(20-6-9)24-8-10-7-23(22-21-10)11-2-3-13(16)12(4-11)14(17)18/h2-7,14H,8H2,1H3
InChIKeyHOYXXXFMZLRNFX-UHFFFAOYSA-N
XLogP3.02
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine (CID 130302350) is 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine is Cc1cnc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
The InChIKey is HOYXXXFMZLRNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O/c1-9-5-19-15(20-6-9)24-8-10-7-23(22-21-10)11-2-3-13(16)12(4-11)14(17)18/h2-7,14H,8H2,1H3.
What are the key properties of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine has a molecular weight of 335.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine is sourced from PubChem (CID 130302350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).