4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine

C13H10FN5S — CID 22675220

IUPAC4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2n[nH]nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C13H10FN5S/c1-20-13-15-7-6-10(16-13)12-11(17-19-18-12)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,17,18,19)
InChIKeyUEBCIRZGFZDFSJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.79
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine

4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine (PubChem CID 22675220) has the molecular formula C13H10FN5S and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine
PubChem CID22675220
Molecular FormulaC13H10FN5S
Molecular Weight287.32 g/mol
Exact Mass287.06
IUPAC Name4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2n[nH]nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C13H10FN5S/c1-20-13-15-7-6-10(16-13)12-11(17-19-18-12)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,17,18,19)
InChIKeyUEBCIRZGFZDFSJ-UHFFFAOYSA-N
XLogP2.79
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine (CID 22675220) is 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine is CSc1nccc(-c2n[nH]nc2-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine?
The InChIKey is UEBCIRZGFZDFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5S/c1-20-13-15-7-6-10(16-13)12-11(17-19-18-12)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,17,18,19).
What are the key properties of 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine?
4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine has a molecular weight of 287.32 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-2H-triazol-4-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 22675220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).