4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole

C15H12FN3O — CID 162002409

IUPAC4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole
SMILESCc1cc(-c2ccc(Oc3cn[nH]n3)cc2)ccc1F
InChIInChI=1S/C15H12FN3O/c1-10-8-12(4-7-14(10)16)11-2-5-13(6-3-11)20-15-9-17-19-18-15/h2-9H,1H3,(H,17,18,19)
InChIKeyXNOLKKKGBDQQRN-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.71
Rot. Bonds3

About 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole

4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole (PubChem CID 162002409) has the molecular formula C15H12FN3O and a molecular weight of 269.28 g/mol. Its IUPAC name is 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole.

Molecular Properties

Compound Name4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole
PubChem CID162002409
Molecular FormulaC15H12FN3O
Molecular Weight269.28 g/mol
Exact Mass269.10
IUPAC Name4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole
SMILESCc1cc(-c2ccc(Oc3cn[nH]n3)cc2)ccc1F
InChIInChI=1S/C15H12FN3O/c1-10-8-12(4-7-14(10)16)11-2-5-13(6-3-11)20-15-9-17-19-18-15/h2-9H,1H3,(H,17,18,19)
InChIKeyXNOLKKKGBDQQRN-UHFFFAOYSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole?
The IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole (CID 162002409) is 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole.
What is the SMILES notation for 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole?
The canonical SMILES for 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole is Cc1cc(-c2ccc(Oc3cn[nH]n3)cc2)ccc1F.
What is the InChIKey of 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole?
The InChIKey is XNOLKKKGBDQQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O/c1-10-8-12(4-7-14(10)16)11-2-5-13(6-3-11)20-15-9-17-19-18-15/h2-9H,1H3,(H,17,18,19).
What are the key properties of 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole?
4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole has a molecular weight of 269.28 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-3-methylphenyl)phenoxy]-2H-triazole is sourced from PubChem (CID 162002409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).