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

C15H11F4N5O — CID 130309701

IUPAC2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine
SMILESCc1nc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)ncc1F
InChIInChI=1S/C15H11F4N5O/c1-8-13(17)5-20-15(21-8)25-7-9-6-24(23-22-9)10-2-3-12(16)11(4-10)14(18)19/h2-6,14H,7H2,1H3
InChIKeyGYZVAUNIHWKONN-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.16
Rot. Bonds5

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

2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine (PubChem CID 130309701) has the molecular formula C15H11F4N5O and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine
PubChem CID130309701
Molecular FormulaC15H11F4N5O
Molecular Weight353.28 g/mol
Exact Mass353.09
IUPAC Name2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine
SMILESCc1nc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)ncc1F
InChIInChI=1S/C15H11F4N5O/c1-8-13(17)5-20-15(21-8)25-7-9-6-24(23-22-9)10-2-3-12(16)11(4-10)14(18)19/h2-6,14H,7H2,1H3
InChIKeyGYZVAUNIHWKONN-UHFFFAOYSA-N
XLogP3.16
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.16
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-fluoro-4-methylpyrimidine?
The IUPAC name of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine (CID 130309701) is 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine.
What is the SMILES notation for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine?
The canonical SMILES for 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine is Cc1nc(OCc2cn(-c3ccc(F)c(C(F)F)c3)nn2)ncc1F.
What is the InChIKey of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine?
The InChIKey is GYZVAUNIHWKONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O/c1-8-13(17)5-20-15(21-8)25-7-9-6-24(23-22-9)10-2-3-12(16)11(4-10)14(18)19/h2-6,14H,7H2,1H3.
What are the key properties of 2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine?
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-fluoro-4-methylpyrimidine has a molecular weight of 353.28 g/mol, XLogP of 3.16, 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-fluoro-4-methylpyrimidine is sourced from PubChem (CID 130309701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).