1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole

C17H22FN3O2 — CID 131940804

IUPAC1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole
SMILESCCCCn1nc(COc2ccc(F)cc2)nc1C1(C)COC1
InChIInChI=1S/C17H22FN3O2/c1-3-4-9-21-16(17(2)11-22-12-17)19-15(20-21)10-23-14-7-5-13(18)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyJHHSQKKEHKIVOK-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.08
Rot. Bonds7

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

1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole (PubChem CID 131940804) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole
PubChem CID131940804
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole
SMILESCCCCn1nc(COc2ccc(F)cc2)nc1C1(C)COC1
InChIInChI=1S/C17H22FN3O2/c1-3-4-9-21-16(17(2)11-22-12-17)19-15(20-21)10-23-14-7-5-13(18)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyJHHSQKKEHKIVOK-UHFFFAOYSA-N
XLogP3.08
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-[5-[(4-fluorophenoxy)methyl]-2-propyl-1,2,4-triazol-3-yl]-2-(1H-imidazol-5-yl)ethanamine;dihydrochloride
CID 154915307
2-[3-[(4-fluorophenoxy)methyl]-5-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
CID 74238916
1-benzyl-3-[(4-fluorophenoxy)methyl]-5-(oxolan-3-yl)-1,2,4-triazole
CID 131890279
5-[5-[(4-fluorophenoxy)methyl]-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-1H-pyrimidine-2,4-dione
CID 136822802
1-[4-(4-fluorophenoxy)butyl]-5-methylpyrazol-3-amine
CID 50999579
2-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 117257810
N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423033
3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole
CID 120842825
3-[2-(4-fluorophenoxy)ethyl]-5-methyl-5-(4-propylphenyl)imidazolidine-2,4-dione
CID 46615775
5-chloro-2-[(4-fluorophenoxy)methyl]-1-methylimidazole
CID 60667995
3-[(4-fluorophenoxy)methyl]-5-[4-(methoxymethyl)piperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120842824
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole?
The IUPAC name of 1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole (CID 131940804) is 1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole.
What is the SMILES notation for 1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole?
The canonical SMILES for 1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole is CCCCn1nc(COc2ccc(F)cc2)nc1C1(C)COC1.
What is the InChIKey of 1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole?
The InChIKey is JHHSQKKEHKIVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-3-4-9-21-16(17(2)11-22-12-17)19-15(20-21)10-23-14-7-5-13(18)6-8-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole?
1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole has a molecular weight of 319.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-fluorophenoxy)methyl]-5-(3-methyloxetan-3-yl)-1,2,4-triazole is sourced from PubChem (CID 131940804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).