(2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C16H17ClN4O — CID 121178160

IUPAC(2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1Cl)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C16H17ClN4O/c17-15-4-2-1-3-14(15)16(22)20-11-5-6-12(20)10-13(9-11)21-18-7-8-19-21/h1-4,7-8,11-13H,5-6,9-10H2
InChIKeyWJLIHCFBJNOPAO-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.94
Rot. Bonds2

About (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 121178160) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID121178160
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name(2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1Cl)N1C2CCC1CC(n1nccn1)C2
InChIInChI=1S/C16H17ClN4O/c17-15-4-2-1-3-14(15)16(22)20-11-5-6-12(20)10-13(9-11)21-18-7-8-19-21/h1-4,7-8,11-13H,5-6,9-10H2
InChIKeyWJLIHCFBJNOPAO-UHFFFAOYSA-N
XLogP2.94
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 121178160) is (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccccc1Cl)N1C2CCC1CC(n1nccn1)C2.
What is the InChIKey of (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is WJLIHCFBJNOPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-15-4-2-1-3-14(15)16(22)20-11-5-6-12(20)10-13(9-11)21-18-7-8-19-21/h1-4,7-8,11-13H,5-6,9-10H2.
What are the key properties of (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 316.79 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 121178160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).