1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole

C15H18FN3O2 — CID 72872100

IUPAC1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole
SMILESCOCc1nc(C2CCOCC2)nn1-c1cccc(F)c1
InChIInChI=1S/C15H18FN3O2/c1-20-10-14-17-15(11-5-7-21-8-6-11)18-19(14)13-4-2-3-12(16)9-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyXIUYITBNGNYZKE-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.45
Rot. Bonds4

About 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole

1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole (PubChem CID 72872100) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole
PubChem CID72872100
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole
SMILESCOCc1nc(C2CCOCC2)nn1-c1cccc(F)c1
InChIInChI=1S/C15H18FN3O2/c1-20-10-14-17-15(11-5-7-21-8-6-11)18-19(14)13-4-2-3-12(16)9-13/h2-4,9,11H,5-8,10H2,1H3
InChIKeyXIUYITBNGNYZKE-UHFFFAOYSA-N
XLogP2.45
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole (CID 72872100) is 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole is COCc1nc(C2CCOCC2)nn1-c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is XIUYITBNGNYZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-20-10-14-17-15(11-5-7-21-8-6-11)18-19(14)13-4-2-3-12(16)9-13/h2-4,9,11H,5-8,10H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole?
1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 291.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-(methoxymethyl)-3-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 72872100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).