2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine

C13H8F3N5O — CID 130309864

IUPAC2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine
SMILESFc1cnc(OCc2cn(-c3ccc(F)c(F)c3)nn2)nc1
InChIInChI=1S/C13H8F3N5O/c14-8-4-17-13(18-5-8)22-7-9-6-21(20-19-9)10-1-2-11(15)12(16)3-10/h1-6H,7H2
InChIKeyNQMYZOXRPLSQIH-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.05
Rot. Bonds4

About 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine

2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine (PubChem CID 130309864) has the molecular formula C13H8F3N5O and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine
PubChem CID130309864
Molecular FormulaC13H8F3N5O
Molecular Weight307.24 g/mol
Exact Mass307.07
IUPAC Name2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine
SMILESFc1cnc(OCc2cn(-c3ccc(F)c(F)c3)nn2)nc1
InChIInChI=1S/C13H8F3N5O/c14-8-4-17-13(18-5-8)22-7-9-6-21(20-19-9)10-1-2-11(15)12(16)3-10/h1-6H,7H2
InChIKeyNQMYZOXRPLSQIH-UHFFFAOYSA-N
XLogP2.05
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine?
The IUPAC name of 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine (CID 130309864) is 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine.
What is the SMILES notation for 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine?
The canonical SMILES for 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine is Fc1cnc(OCc2cn(-c3ccc(F)c(F)c3)nn2)nc1.
What is the InChIKey of 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine?
The InChIKey is NQMYZOXRPLSQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O/c14-8-4-17-13(18-5-8)22-7-9-6-21(20-19-9)10-1-2-11(15)12(16)3-10/h1-6H,7H2.
What are the key properties of 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine?
2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine has a molecular weight of 307.24 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-difluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine is sourced from PubChem (CID 130309864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).