5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine

C14H12FN5 — CID 155276389

IUPAC5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine
SMILESCc1ncc(-c2cn(-c3ccc(C)c(F)c3)nn2)cn1
InChIInChI=1S/C14H12FN5/c1-9-3-4-12(5-13(9)15)20-8-14(18-19-20)11-6-16-10(2)17-7-11/h3-8H,1-2H3
InChIKeyWDVCGYPNJPNWIS-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.48
Rot. Bonds2

About 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine

5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine (PubChem CID 155276389) has the molecular formula C14H12FN5 and a molecular weight of 269.28 g/mol. Its IUPAC name is 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine
PubChem CID155276389
Molecular FormulaC14H12FN5
Molecular Weight269.28 g/mol
Exact Mass269.11
IUPAC Name5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine
SMILESCc1ncc(-c2cn(-c3ccc(C)c(F)c3)nn2)cn1
InChIInChI=1S/C14H12FN5/c1-9-3-4-12(5-13(9)15)20-8-14(18-19-20)11-6-16-10(2)17-7-11/h3-8H,1-2H3
InChIKeyWDVCGYPNJPNWIS-UHFFFAOYSA-N
XLogP2.48
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine?
The IUPAC name of 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine (CID 155276389) is 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine.
What is the SMILES notation for 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine?
The canonical SMILES for 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine is Cc1ncc(-c2cn(-c3ccc(C)c(F)c3)nn2)cn1.
What is the InChIKey of 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine?
The InChIKey is WDVCGYPNJPNWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5/c1-9-3-4-12(5-13(9)15)20-8-14(18-19-20)11-6-16-10(2)17-7-11/h3-8H,1-2H3.
What are the key properties of 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine?
5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine has a molecular weight of 269.28 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]-2-methylpyrimidine is sourced from PubChem (CID 155276389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).