5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole

C19H18FN3O3 — CID 70550145

IUPAC5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole
SMILESFc1ccc(Oc2ccc(C3(Cc4ncn[nH]4)OCCCO3)cc2)cc1
InChIInChI=1S/C19H18FN3O3/c20-15-4-8-17(9-5-15)26-16-6-2-14(3-7-16)19(24-10-1-11-25-19)12-18-21-13-22-23-18/h2-9,13H,1,10-12H2,(H,21,22,23)
InChIKeyMSPQRMAQXZXDEP-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.57
Rot. Bonds5

About 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole

5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole (PubChem CID 70550145) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole
PubChem CID70550145
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole
SMILESFc1ccc(Oc2ccc(C3(Cc4ncn[nH]4)OCCCO3)cc2)cc1
InChIInChI=1S/C19H18FN3O3/c20-15-4-8-17(9-5-15)26-16-6-2-14(3-7-16)19(24-10-1-11-25-19)12-18-21-13-22-23-18/h2-9,13H,1,10-12H2,(H,21,22,23)
InChIKeyMSPQRMAQXZXDEP-UHFFFAOYSA-N
XLogP3.57
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole (CID 70550145) is 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole is Fc1ccc(Oc2ccc(C3(Cc4ncn[nH]4)OCCCO3)cc2)cc1.
What is the InChIKey of 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is MSPQRMAQXZXDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c20-15-4-8-17(9-5-15)26-16-6-2-14(3-7-16)19(24-10-1-11-25-19)12-18-21-13-22-23-18/h2-9,13H,1,10-12H2,(H,21,22,23).
What are the key properties of 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole?
5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 355.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(4-fluorophenoxy)phenyl]-1,3-dioxan-2-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 70550145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).