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

C13H8BrClFN5O — CID 130302440

IUPAC2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine
SMILESFc1ccc(-n2cc(COc3ncc(Cl)cn3)nn2)cc1Br
InChIInChI=1S/C13H8BrClFN5O/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
InChIKeyBFBSNMZFDKMQHA-UHFFFAOYSA-N
MW384.60 g/mol
LogP3.19
Rot. Bonds4

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

2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine (PubChem CID 130302440) has the molecular formula C13H8BrClFN5O and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine.

Molecular Properties

Compound Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine
PubChem CID130302440
Molecular FormulaC13H8BrClFN5O
Molecular Weight384.60 g/mol
Exact Mass382.96
IUPAC Name2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine
SMILESFc1ccc(-n2cc(COc3ncc(Cl)cn3)nn2)cc1Br
InChIInChI=1S/C13H8BrClFN5O/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
InChIKeyBFBSNMZFDKMQHA-UHFFFAOYSA-N
XLogP3.19
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.60
LogP ≤ 53.19
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-chloropyrimidine?
The IUPAC name of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine (CID 130302440) is 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine.
What is the SMILES notation for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine?
The canonical SMILES for 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine is Fc1ccc(-n2cc(COc3ncc(Cl)cn3)nn2)cc1Br.
What is the InChIKey of 2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine?
The InChIKey is BFBSNMZFDKMQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFN5O/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-chloropyrimidine?
2-[[1-(3-bromo-4-fluorophenyl)triazol-4-yl]methoxy]-5-chloropyrimidine has a molecular weight of 384.60 g/mol, XLogP of 3.19, 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-chloropyrimidine is sourced from PubChem (CID 130302440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).