1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole

C20H20FN3O2 — CID 131890279

IUPAC1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole
SMILESFc1ccc(OCc2nc(C3CCOC3)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C20H20FN3O2/c21-17-6-8-18(9-7-17)26-14-19-22-20(16-10-11-25-13-16)24(23-19)12-15-4-2-1-3-5-15/h1-9,16H,10-14H2
InChIKeyKJPYUWVSQFXSNC-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.55
Rot. Bonds6

About 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole

1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole (PubChem CID 131890279) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole
PubChem CID131890279
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole
SMILESFc1ccc(OCc2nc(C3CCOC3)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C20H20FN3O2/c21-17-6-8-18(9-7-17)26-14-19-22-20(16-10-11-25-13-16)24(23-19)12-15-4-2-1-3-5-15/h1-9,16H,10-14H2
InChIKeyKJPYUWVSQFXSNC-UHFFFAOYSA-N
XLogP3.55
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74238916
3-[(2-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 131933655
4-(oxolan-3-yl)-1-(4-phenylmethoxyphenyl)triazole
CID 167762154
1-(2-chlorophenyl)-3-(ethoxymethyl)-5-[(3R)-oxolan-3-yl]-1,2,4-triazole
CID 97272412
3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole
CID 97082819
5-(oxan-4-yl)-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 138999515
3-[[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 72906414
(1R,2R,5S)-2-amino-5-[2-[(4-fluorophenyl)methyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]cyclohexan-1-ol;hydrochloride
CID 155938593
1-(2,3-dihydro-1H-inden-2-yl)-3-(ethoxymethyl)-5-[(3S)-oxolan-3-yl]-1,2,4-triazole
CID 97276060
2-[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 167769219
(4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97451960
1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole
CID 131940804

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole?
The IUPAC name of 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole (CID 131890279) is 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole is Fc1ccc(OCc2nc(C3CCOC3)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole?
The InChIKey is KJPYUWVSQFXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-17-6-8-18(9-7-17)26-14-19-22-20(16-10-11-25-13-16)24(23-19)12-15-4-2-1-3-5-15/h1-9,16H,10-14H2.
What are the key properties of 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole?
1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole has a molecular weight of 353.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 131890279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).