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

C16H14F3N5O — CID 130309435

IUPAC2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14F3N5O/c1-10-6-20-15(21-7-10)25-9-11-8-24(23-22-11)12-3-4-14(17)13(5-12)16(2,18)19/h3-8H,9H2,1-2H3
InChIKeyUVNKBHYJPIJAII-UHFFFAOYSA-N
MW349.32 g/mol
LogP3.20
Rot. Bonds5

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

2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine (PubChem CID 130309435) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
PubChem CID130309435
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)nc1
InChIInChI=1S/C16H14F3N5O/c1-10-6-20-15(21-7-10)25-9-11-8-24(23-22-11)12-3-4-14(17)13(5-12)16(2,18)19/h3-8H,9H2,1-2H3
InChIKeyUVNKBHYJPIJAII-UHFFFAOYSA-N
XLogP3.20
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
The IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine (CID 130309435) is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine.
What is the SMILES notation for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
The canonical SMILES for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine is Cc1cnc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)nc1.
What is the InChIKey of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
The InChIKey is UVNKBHYJPIJAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O/c1-10-6-20-15(21-7-10)25-9-11-8-24(23-22-11)12-3-4-14(17)13(5-12)16(2,18)19/h3-8H,9H2,1-2H3.
What are the key properties of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine?
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine has a molecular weight of 349.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine is sourced from PubChem (CID 130309435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).