2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine

C16H13F4N5O2 — CID 130309723

IUPAC2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
SMILESCOCc1ccnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)n1
InChIInChI=1S/C16H13F4N5O2/c1-26-8-10-4-5-21-15(22-10)27-9-11-7-25(24-23-11)12-2-3-14(17)13(6-12)16(18,19)20/h2-7H,8-9H2,1H3
InChIKeyUBHLPZYTSAGZFZ-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.94
Rot. Bonds6

About 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine

2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine (PubChem CID 130309723) has the molecular formula C16H13F4N5O2 and a molecular weight of 383.31 g/mol. Its IUPAC name is 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
PubChem CID130309723
Molecular FormulaC16H13F4N5O2
Molecular Weight383.31 g/mol
Exact Mass383.10
IUPAC Name2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine
SMILESCOCc1ccnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)n1
InChIInChI=1S/C16H13F4N5O2/c1-26-8-10-4-5-21-15(22-10)27-9-11-7-25(24-23-11)12-2-3-14(17)13(6-12)16(18,19)20/h2-7H,8-9H2,1H3
InChIKeyUBHLPZYTSAGZFZ-UHFFFAOYSA-N
XLogP2.94
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-amine
CID 130309850
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-N,N-dimethylpyrimidin-4-amine
CID 130309851
(1S)-1-[2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]pyrimidin-5-yl]ethanol
CID 175152325
5-(azetidin-1-yl)-2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-methylpyrimidine
CID 130302221
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(trideuteriomethoxymethyl)pyrimidine
CID 130302330
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309435
1-[2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]-N-methylmethanamine
CID 130309789
2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 62399751
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204268
(NZ)-N-[1-[2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidin-4-yl]ethylidene]hydroxylamine
CID 137217515
2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]-4-(1-methoxyethyl)pyrimidine
CID 130302296
2-[[1-(4-fluoro-3-methylphenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309441

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
The IUPAC name of 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine (CID 130309723) is 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine is COCc1ccnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)n1.
What is the InChIKey of 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
The InChIKey is UBHLPZYTSAGZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N5O2/c1-26-8-10-4-5-21-15(22-10)27-9-11-7-25(24-23-11)12-2-3-14(17)13(6-12)16(18,19)20/h2-7H,8-9H2,1H3.
What are the key properties of 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine?
2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine has a molecular weight of 383.31 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]-4-(methoxymethyl)pyrimidine is sourced from PubChem (CID 130309723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).