4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine

C19H14FN5S — CID 59068560

IUPAC4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2c(-c3ccc(F)cc3)nnn2-c2ccccc2)n1
InChIInChI=1S/C19H14FN5S/c1-26-19-21-12-11-16(22-19)18-17(13-7-9-14(20)10-8-13)23-24-25(18)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyJRLOBDJHHMJBEK-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.25
Rot. Bonds4

About 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine

4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine (PubChem CID 59068560) has the molecular formula C19H14FN5S and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine
PubChem CID59068560
Molecular FormulaC19H14FN5S
Molecular Weight363.42 g/mol
Exact Mass363.10
IUPAC Name4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nccc(-c2c(-c3ccc(F)cc3)nnn2-c2ccccc2)n1
InChIInChI=1S/C19H14FN5S/c1-26-19-21-12-11-16(22-19)18-17(13-7-9-14(20)10-8-13)23-24-25(18)15-5-3-2-4-6-15/h2-12H,1H3
InChIKeyJRLOBDJHHMJBEK-UHFFFAOYSA-N
XLogP4.25
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine (CID 59068560) is 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine is CSc1nccc(-c2c(-c3ccc(F)cc3)nnn2-c2ccccc2)n1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine?
The InChIKey is JRLOBDJHHMJBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5S/c1-26-19-21-12-11-16(22-19)18-17(13-7-9-14(20)10-8-13)23-24-25(18)15-5-3-2-4-6-15/h2-12H,1H3.
What are the key properties of 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine?
4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine has a molecular weight of 363.42 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 59068560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).