1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C15H15ClF4N6O — CID 120867063

IUPAC1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2nnn(-c3ccccc3F)c2C(F)(F)F)n1.Cl
InChIInChI=1S/C15H14F4N6O.ClH/c1-8(20-2)7-11-21-14(26-23-11)12-13(15(17,18)19)25(24-22-12)10-6-4-3-5-9(10)16;/h3-6,8,20H,7H2,1-2H3;1H
InChIKeyMYYHVRTWENCDTH-UHFFFAOYSA-N
MW406.77 g/mol
LogP3.05
Rot. Bonds5

About 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867063) has the molecular formula C15H15ClF4N6O and a molecular weight of 406.77 g/mol. Its IUPAC name is 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867063
Molecular FormulaC15H15ClF4N6O
Molecular Weight406.77 g/mol
Exact Mass406.09
IUPAC Name1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2nnn(-c3ccccc3F)c2C(F)(F)F)n1.Cl
InChIInChI=1S/C15H14F4N6O.ClH/c1-8(20-2)7-11-21-14(26-23-11)12-13(15(17,18)19)25(24-22-12)10-6-4-3-5-9(10)16;/h3-6,8,20H,7H2,1-2H3;1H
InChIKeyMYYHVRTWENCDTH-UHFFFAOYSA-N
XLogP3.05
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867148
N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120865123
N-methyl-1-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115079251
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
N-methyl-1-[5-(2-phenylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 166237340
N-methyl-1-[5-(1-methyl-5-phenylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868941
1-[5-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866887
1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866337
5-[1-(2-fluorophenyl)-5-methyltriazol-4-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 20937970
1-[5-[4-bromo-1-(4-fluorophenyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867125
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869383

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867063) is 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2nnn(-c3ccccc3F)c2C(F)(F)F)n1.Cl.
What is the InChIKey of 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is MYYHVRTWENCDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N6O.ClH/c1-8(20-2)7-11-21-14(26-23-11)12-13(15(17,18)19)25(24-22-12)10-6-4-3-5-9(10)16;/h3-6,8,20H,7H2,1-2H3;1H.
What are the key properties of 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 406.77 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).