1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol

C17H17F2N5O2 — CID 130309630

IUPAC1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
SMILESCC(O)c1cnc(OCc2cn(-c3cccc(C(C)(F)F)c3)nn2)nc1
InChIInChI=1S/C17H17F2N5O2/c1-11(25)12-7-20-16(21-8-12)26-10-14-9-24(23-22-14)15-5-3-4-13(6-15)17(2,18)19/h3-9,11,25H,10H2,1-2H3
InChIKeyRJPYSHYKKCASOB-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.80
Rot. Bonds6

About 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol

1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol (PubChem CID 130309630) has the molecular formula C17H17F2N5O2 and a molecular weight of 361.35 g/mol. Its IUPAC name is 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
PubChem CID130309630
Molecular FormulaC17H17F2N5O2
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
SMILESCC(O)c1cnc(OCc2cn(-c3cccc(C(C)(F)F)c3)nn2)nc1
InChIInChI=1S/C17H17F2N5O2/c1-11(25)12-7-20-16(21-8-12)26-10-14-9-24(23-22-14)15-5-3-4-13(6-15)17(2,18)19/h3-9,11,25H,10H2,1-2H3
InChIKeyRJPYSHYKKCASOB-UHFFFAOYSA-N
XLogP2.80
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol?
The IUPAC name of 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol (CID 130309630) is 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol is CC(O)c1cnc(OCc2cn(-c3cccc(C(C)(F)F)c3)nn2)nc1.
What is the InChIKey of 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol?
The InChIKey is RJPYSHYKKCASOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O2/c1-11(25)12-7-20-16(21-8-12)26-10-14-9-24(23-22-14)15-5-3-4-13(6-15)17(2,18)19/h3-9,11,25H,10H2,1-2H3.
What are the key properties of 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol?
1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol has a molecular weight of 361.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[3-(1,1-difluoroethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 130309630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).