2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine

C18H12FN5O — CID 68523246

IUPAC2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1ccc(Oc2ccc(-c3nccc(-c4ncn[nH]4)n3)cc2)cc1
InChIInChI=1S/C18H12FN5O/c19-13-3-7-15(8-4-13)25-14-5-1-12(2-6-14)17-20-10-9-16(23-17)18-21-11-22-24-18/h1-11H,(H,21,22,24)
InChIKeyVGDZNZSCQUNOOX-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.86
Rot. Bonds4

About 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine

2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine (PubChem CID 68523246) has the molecular formula C18H12FN5O and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine
PubChem CID68523246
Molecular FormulaC18H12FN5O
Molecular Weight333.33 g/mol
Exact Mass333.10
IUPAC Name2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine
SMILESFc1ccc(Oc2ccc(-c3nccc(-c4ncn[nH]4)n3)cc2)cc1
InChIInChI=1S/C18H12FN5O/c19-13-3-7-15(8-4-13)25-14-5-1-12(2-6-14)17-20-10-9-16(23-17)18-21-11-22-24-18/h1-11H,(H,21,22,24)
InChIKeyVGDZNZSCQUNOOX-UHFFFAOYSA-N
XLogP3.86
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine?
The IUPAC name of 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine (CID 68523246) is 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine?
The canonical SMILES for 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine is Fc1ccc(Oc2ccc(-c3nccc(-c4ncn[nH]4)n3)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine?
The InChIKey is VGDZNZSCQUNOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O/c19-13-3-7-15(8-4-13)25-14-5-1-12(2-6-14)17-20-10-9-16(23-17)18-21-11-22-24-18/h1-11H,(H,21,22,24).
What are the key properties of 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine?
2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine has a molecular weight of 333.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)phenyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidine is sourced from PubChem (CID 68523246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).