2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine

C17H17F2N5O2 — CID 130302377

IUPAC2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(F)c(CCCF)c3)nn2)nc1
InChIInChI=1S/C17H17F2N5O2/c1-25-15-8-20-17(21-9-15)26-11-13-10-24(23-22-13)14-4-5-16(19)12(7-14)3-2-6-18/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyLIINQGXMCZNARI-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.69
Rot. Bonds8

About 2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine

2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine (PubChem CID 130302377) has the molecular formula C17H17F2N5O2 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
PubChem CID130302377
Molecular FormulaC17H17F2N5O2
Molecular Weight361.35 g/mol
Exact Mass361.14
IUPAC Name2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine
SMILESCOc1cnc(OCc2cn(-c3ccc(F)c(CCCF)c3)nn2)nc1
InChIInChI=1S/C17H17F2N5O2/c1-25-15-8-20-17(21-9-15)26-11-13-10-24(23-22-13)14-4-5-16(19)12(7-14)3-2-6-18/h4-5,7-10H,2-3,6,11H2,1H3
InChIKeyLIINQGXMCZNARI-UHFFFAOYSA-N
XLogP2.69
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The IUPAC name of 2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine (CID 130302377) is 2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine.
What is the SMILES notation for 2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The canonical SMILES for 2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine is COc1cnc(OCc2cn(-c3ccc(F)c(CCCF)c3)nn2)nc1.
What is the InChIKey of 2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
The InChIKey is LIINQGXMCZNARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O2/c1-25-15-8-20-17(21-9-15)26-11-13-10-24(23-22-13)14-4-5-16(19)12(7-14)3-2-6-18/h4-5,7-10H,2-3,6,11H2,1H3.
What are the key properties of 2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine?
2-[[1-[4-fluoro-3-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine has a molecular weight of 361.35 g/mol, XLogP of 2.69, 8 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-(3-fluoropropyl)phenyl]triazol-4-yl]methoxy]-5-methoxypyrimidine is sourced from PubChem (CID 130302377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).