3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile

C17H12N6O — CID 68663953

IUPAC3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCc2nnc(-c3ccc4n[nH]nc4c3)o2)c1
InChIInChI=1S/C17H12N6O/c18-10-12-3-1-2-11(8-12)4-7-16-21-22-17(24-16)13-5-6-14-15(9-13)20-23-19-14/h1-3,5-6,8-9H,4,7H2,(H,19,20,23)
InChIKeyMEMOJOMODFVFNU-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.66
Rot. Bonds4

About 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile

3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile (PubChem CID 68663953) has the molecular formula C17H12N6O and a molecular weight of 316.32 g/mol. Its IUPAC name is 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile
PubChem CID68663953
Molecular FormulaC17H12N6O
Molecular Weight316.32 g/mol
Exact Mass316.11
IUPAC Name3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCc2nnc(-c3ccc4n[nH]nc4c3)o2)c1
InChIInChI=1S/C17H12N6O/c18-10-12-3-1-2-11(8-12)4-7-16-21-22-17(24-16)13-5-6-14-15(9-13)20-23-19-14/h1-3,5-6,8-9H,4,7H2,(H,19,20,23)
InChIKeyMEMOJOMODFVFNU-UHFFFAOYSA-N
XLogP2.66
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile?
The IUPAC name of 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile (CID 68663953) is 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile is N#Cc1cccc(CCc2nnc(-c3ccc4n[nH]nc4c3)o2)c1.
What is the InChIKey of 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile?
The InChIKey is MEMOJOMODFVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O/c18-10-12-3-1-2-11(8-12)4-7-16-21-22-17(24-16)13-5-6-14-15(9-13)20-23-19-14/h1-3,5-6,8-9H,4,7H2,(H,19,20,23).
What are the key properties of 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile?
3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile has a molecular weight of 316.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(2H-benzotriazol-5-yl)-1,3,4-oxadiazol-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 68663953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).