2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine

C16H13F4N5O — CID 130309732

IUPAC2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1C
InChIInChI=1S/C16H13F4N5O/c1-9-6-21-15(22-10(9)2)26-8-11-7-25(24-23-11)12-3-4-14(17)13(5-12)16(18,19)20/h3-7H,8H2,1-2H3
InChIKeyCUIQKUCYAGGRNQ-UHFFFAOYSA-N
MW367.31 g/mol
LogP3.41
Rot. Bonds4

About 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine

2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine (PubChem CID 130309732) has the molecular formula C16H13F4N5O and a molecular weight of 367.31 g/mol. Its IUPAC name is 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine.

Molecular Properties

Compound Name2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine
PubChem CID130309732
Molecular FormulaC16H13F4N5O
Molecular Weight367.31 g/mol
Exact Mass367.11
IUPAC Name2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine
SMILESCc1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1C
InChIInChI=1S/C16H13F4N5O/c1-9-6-21-15(22-10(9)2)26-8-11-7-25(24-23-11)12-3-4-14(17)13(5-12)16(18,19)20/h3-7H,8H2,1-2H3
InChIKeyCUIQKUCYAGGRNQ-UHFFFAOYSA-N
XLogP3.41
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine?
The IUPAC name of 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine (CID 130309732) is 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine.
What is the SMILES notation for 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine?
The canonical SMILES for 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine is Cc1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1C.
What is the InChIKey of 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine?
The InChIKey is CUIQKUCYAGGRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O/c1-9-6-21-15(22-10(9)2)26-8-11-7-25(24-23-11)12-3-4-14(17)13(5-12)16(18,19)20/h3-7H,8H2,1-2H3.
What are the key properties of 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine?
2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine has a molecular weight of 367.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4,5-dimethylpyrimidine is sourced from PubChem (CID 130309732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).