2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C13H11FN4OS — CID 47134889

IUPAC2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1OCCSc1nc2ncccn2n1
InChIInChI=1S/C13H11FN4OS/c14-10-4-1-2-5-11(10)19-8-9-20-13-16-12-15-6-3-7-18(12)17-13/h1-7H,8-9H2
InChIKeyBITKABUNSFQUTR-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.43
Rot. Bonds5

About 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 47134889) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID47134889
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1OCCSc1nc2ncccn2n1
InChIInChI=1S/C13H11FN4OS/c14-10-4-1-2-5-11(10)19-8-9-20-13-16-12-15-6-3-7-18(12)17-13/h1-7H,8-9H2
InChIKeyBITKABUNSFQUTR-UHFFFAOYSA-N
XLogP2.43
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134010697
2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 52544189
2-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)butyl]isoindole-1,3-dione
CID 16580530
N-[2-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 37196904
N-[(2-methoxyphenyl)methyl]-N-methyl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 51294325
3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 17454946
3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 40566743
N-(4-bromo-2-fluorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 17424076
N-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 41351214
2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 37198095
2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 76684684
4-methyl-N-[1-phenyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]benzenesulfonamide
CID 18130922

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 47134889) is 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccccc1OCCSc1nc2ncccn2n1.
What is the InChIKey of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BITKABUNSFQUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c14-10-4-1-2-5-11(10)19-8-9-20-13-16-12-15-6-3-7-18(12)17-13/h1-7H,8-9H2.
What are the key properties of 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 290.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenoxy)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 47134889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).