5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride

C19H13ClF3N5O2 — CID 162340598

IUPAC5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
SMILESCC(Oc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C#N)C(F)(F)F.Cl
InChIInChI=1S/C19H12F3N5O2.ClH/c1-10(19(20,21)22)28-16-5-3-12(6-13(16)8-23)18-26-17(27-29-18)11-2-4-14-15(7-11)25-9-24-14;/h2-7,9-10H,1H3,(H,24,25);1H
InChIKeyHWYQZCIDZDGJBF-UHFFFAOYSA-N
MW435.79 g/mol
LogP4.90
Rot. Bonds4

About 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride

5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride (PubChem CID 162340598) has the molecular formula C19H13ClF3N5O2 and a molecular weight of 435.79 g/mol. Its IUPAC name is 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride.

Molecular Properties

Compound Name5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
PubChem CID162340598
Molecular FormulaC19H13ClF3N5O2
Molecular Weight435.79 g/mol
Exact Mass435.07
IUPAC Name5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
SMILESCC(Oc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C#N)C(F)(F)F.Cl
InChIInChI=1S/C19H12F3N5O2.ClH/c1-10(19(20,21)22)28-16-5-3-12(6-13(16)8-23)18-26-17(27-29-18)11-2-4-14-15(7-11)25-9-24-14;/h2-7,9-10H,1H3,(H,24,25);1H
InChIKeyHWYQZCIDZDGJBF-UHFFFAOYSA-N
XLogP4.90
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride
CID 162311584
3-(3H-benzimidazol-5-yl)-5-[4-(fluoromethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;fluoroform
CID 162079065
3-(3H-benzimidazol-5-yl)-5-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59214344
6-[5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl]-1H-benzimidazol-2-amine
CID 59214236
3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
CID 59214359
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
CID 46829675
3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 162330110
2-propan-2-yloxy-5-[3-[2-[(E)-prop-1-enyl]-1H-indol-5-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 70920813
5-(3H-benzimidazol-5-yl)-3-methyl-1,2,4-oxadiazole
CID 94069320
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
3-(3H-benzimidazol-5-yl)-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 122180505
3-(3H-benzimidazol-5-yl)-5-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59214167

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride?
The IUPAC name of 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride (CID 162340598) is 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride.
What is the SMILES notation for 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride?
The canonical SMILES for 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride is CC(Oc1ccc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc1C#N)C(F)(F)F.Cl.
What is the InChIKey of 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride?
The InChIKey is HWYQZCIDZDGJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2.ClH/c1-10(19(20,21)22)28-16-5-3-12(6-13(16)8-23)18-26-17(27-29-18)11-2-4-14-15(7-11)25-9-24-14;/h2-7,9-10H,1H3,(H,24,25);1H.
What are the key properties of 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride?
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride has a molecular weight of 435.79 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(1,1,1-trifluoropropan-2-yloxy)benzonitrile;hydrochloride is sourced from PubChem (CID 162340598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).