1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole

C19H18FN3O3 — CID 19737409

IUPAC1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(Oc2ccc(C3(Cn4cncn4)OCCCO3)cc2)cc1
InChIInChI=1S/C19H18FN3O3/c20-16-4-8-18(9-5-16)26-17-6-2-15(3-7-17)19(24-10-1-11-25-19)12-23-14-21-13-22-23/h2-9,13-14H,1,10-12H2
InChIKeyZSUCKIYMPYBWIP-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.50
Rot. Bonds5

About 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole

1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole (PubChem CID 19737409) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
PubChem CID19737409
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(Oc2ccc(C3(Cn4cncn4)OCCCO3)cc2)cc1
InChIInChI=1S/C19H18FN3O3/c20-16-4-8-18(9-5-16)26-17-6-2-15(3-7-17)19(24-10-1-11-25-19)12-23-14-21-13-22-23/h2-9,13-14H,1,10-12H2
InChIKeyZSUCKIYMPYBWIP-UHFFFAOYSA-N
XLogP3.50
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole (CID 19737409) is 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole is Fc1ccc(Oc2ccc(C3(Cn4cncn4)OCCCO3)cc2)cc1.
What is the InChIKey of 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is ZSUCKIYMPYBWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-16-4-8-18(9-5-16)26-17-6-2-15(3-7-17)19(24-10-1-11-25-19)12-23-14-21-13-22-23/h2-9,13-14H,1,10-12H2.
What are the key properties of 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole?
1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 355.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 19737409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).