5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole

C22H26FN3O2 — CID 70465525

IUPAC5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole
SMILESCC(C)(C)C(COc1ccc(F)cc1)(Cc1ncn[nH]1)OCc1ccccc1
InChIInChI=1S/C22H26FN3O2/c1-21(2,3)22(13-20-24-16-25-26-20,28-14-17-7-5-4-6-8-17)15-27-19-11-9-18(23)10-12-19/h4-12,16H,13-15H2,1-3H3,(H,24,25,26)
InChIKeyRTJICCDWLYJUEI-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.57
Rot. Bonds8

About 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole

5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole (PubChem CID 70465525) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole
PubChem CID70465525
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole
SMILESCC(C)(C)C(COc1ccc(F)cc1)(Cc1ncn[nH]1)OCc1ccccc1
InChIInChI=1S/C22H26FN3O2/c1-21(2,3)22(13-20-24-16-25-26-20,28-14-17-7-5-4-6-8-17)15-27-19-11-9-18(23)10-12-19/h4-12,16H,13-15H2,1-3H3,(H,24,25,26)
InChIKeyRTJICCDWLYJUEI-UHFFFAOYSA-N
XLogP4.57
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole (CID 70465525) is 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole is CC(C)(C)C(COc1ccc(F)cc1)(Cc1ncn[nH]1)OCc1ccccc1.
What is the InChIKey of 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole?
The InChIKey is RTJICCDWLYJUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-21(2,3)22(13-20-24-16-25-26-20,28-14-17-7-5-4-6-8-17)15-27-19-11-9-18(23)10-12-19/h4-12,16H,13-15H2,1-3H3,(H,24,25,26).
What are the key properties of 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole?
5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole has a molecular weight of 383.47 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-fluorophenoxy)methyl]-3,3-dimethyl-2-phenylmethoxybutyl]-1H-1,2,4-triazole is sourced from PubChem (CID 70465525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).