2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine

C13H8BrF2N5O — CID 130309387

IUPAC2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine
SMILESFc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C13H8BrF2N5O/c14-11-3-10(1-2-12(11)16)21-6-9(19-20-21)7-22-13-17-4-8(15)5-18-13/h1-6H,7H2
InChIKeyGVHLOBDAQMTBIU-UHFFFAOYSA-N
MW368.14 g/mol
LogP2.68
Rot. Bonds4

About 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine

2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine (PubChem CID 130309387) has the molecular formula C13H8BrF2N5O and a molecular weight of 368.14 g/mol. Its IUPAC name is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine
PubChem CID130309387
Molecular FormulaC13H8BrF2N5O
Molecular Weight368.14 g/mol
Exact Mass366.99
IUPAC Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine
SMILESFc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1
InChIInChI=1S/C13H8BrF2N5O/c14-11-3-10(1-2-12(11)16)21-6-9(19-20-21)7-22-13-17-4-8(15)5-18-13/h1-6H,7H2
InChIKeyGVHLOBDAQMTBIU-UHFFFAOYSA-N
XLogP2.68
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.14
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine?
The IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine (CID 130309387) is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine.
What is the SMILES notation for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine?
The canonical SMILES for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine is Fc1cnc(OCc2cn(-c3ccc(F)c(Br)c3)nn2)nc1.
What is the InChIKey of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine?
The InChIKey is GVHLOBDAQMTBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N5O/c14-11-3-10(1-2-12(11)16)21-6-9(19-20-21)7-22-13-17-4-8(15)5-18-13/h1-6H,7H2.
What are the key properties of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine?
2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine has a molecular weight of 368.14 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-fluoropyrimidine is sourced from PubChem (CID 130309387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).