(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol

C16H13F4N5O2 — CID 175152325

IUPAC(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
SMILESC[C@H](O)c1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1
InChIInChI=1S/C16H13F4N5O2/c1-9(26)10-5-21-15(22-6-10)27-8-11-7-25(24-23-11)12-2-3-14(17)13(4-12)16(18,19)20/h2-7,9,26H,8H2,1H3/t9-/m0/s1
InChIKeyYNRIRGBEDNUPFT-VIFPVBQESA-N
MW383.31 g/mol
LogP2.85
Rot. Bonds5

About (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol

(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol (PubChem CID 175152325) has the molecular formula C16H13F4N5O2 and a molecular weight of 383.31 g/mol. Its IUPAC name is (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
PubChem CID175152325
Molecular FormulaC16H13F4N5O2
Molecular Weight383.31 g/mol
Exact Mass383.10
IUPAC Name(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
SMILESC[C@H](O)c1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1
InChIInChI=1S/C16H13F4N5O2/c1-9(26)10-5-21-15(22-6-10)27-8-11-7-25(24-23-11)12-2-3-14(17)13(4-12)16(18,19)20/h2-7,9,26H,8H2,1H3/t9-/m0/s1
InChIKeyYNRIRGBEDNUPFT-VIFPVBQESA-N
XLogP2.85
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol with MolForge

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Related Compounds

((1-(4-Fluoro-3-methylphenyl)-1h-1,2,3-triazol-4-yl)methoxy)-5-methoxypyrimidine
CID 130309431
US10071988, Example 149
CID 130302262
US10071988, Example 89
CID 130309450
US10071988, Example 175
CID 130309516
US10071988, Example 51
CID 130302350
US10071988, Example 154
CID 130309402
2-[[1-(3-Bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
CID 130309404
US10071988, Example 46
CID 130309407
5-Ethyl-2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]pyrimidine
CID 130309430
2-[[1-(4-Fluoro-3-methylphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309441
US10071988, Example 406
CID 130309700
US10071988, Example 407
CID 130309701

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol (CID 175152325) is (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol is C[C@H](O)c1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1.
What is the InChIKey of (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol?
The InChIKey is YNRIRGBEDNUPFT-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13F4N5O2/c1-9(26)10-5-21-15(22-6-10)27-8-11-7-25(24-23-11)12-2-3-14(17)13(4-12)16(18,19)20/h2-7,9,26H,8H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol?
(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol has a molecular weight of 383.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 175152325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).