4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile

C17H17N5O — CID 119101707

IUPAC4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2C3CCC2CC(n2nccn2)C3)cc1
InChIInChI=1S/C17H17N5O/c18-11-12-1-3-13(4-2-12)17(23)21-14-5-6-15(21)10-16(9-14)22-19-7-8-20-22/h1-4,7-8,14-16H,5-6,9-10H2
InChIKeyVDUHSRAOSAHLTP-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.16
Rot. Bonds2

About 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile

4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile (PubChem CID 119101707) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
PubChem CID119101707
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2C3CCC2CC(n2nccn2)C3)cc1
InChIInChI=1S/C17H17N5O/c18-11-12-1-3-13(4-2-12)17(23)21-14-5-6-15(21)10-16(9-14)22-19-7-8-20-22/h1-4,7-8,14-16H,5-6,9-10H2
InChIKeyVDUHSRAOSAHLTP-UHFFFAOYSA-N
XLogP2.16
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile?
The IUPAC name of 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile (CID 119101707) is 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile.
What is the SMILES notation for 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile?
The canonical SMILES for 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2C3CCC2CC(n2nccn2)C3)cc1.
What is the InChIKey of 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile?
The InChIKey is VDUHSRAOSAHLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-11-12-1-3-13(4-2-12)17(23)21-14-5-6-15(21)10-16(9-14)22-19-7-8-20-22/h1-4,7-8,14-16H,5-6,9-10H2.
What are the key properties of 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile?
4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile is sourced from PubChem (CID 119101707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).