1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone

C17H21N5O — CID 50980189

IUPAC1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1nc(-c2ccccc2)n[nH]1)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C17H21N5O/c23-16(22-9-8-13-6-7-14(11-22)18-13)10-15-19-17(21-20-15)12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2,(H,19,20,21)/t13-,14+/m1/s1
InChIKeyZXWFJKCSPZYIPJ-KGLIPLIRSA-N
MW311.39 g/mol
LogP1.37
Rot. Bonds3

About 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 50980189) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
PubChem CID50980189
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1nc(-c2ccccc2)n[nH]1)N1CC[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C17H21N5O/c23-16(22-9-8-13-6-7-14(11-22)18-13)10-15-19-17(21-20-15)12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2,(H,19,20,21)/t13-,14+/m1/s1
InChIKeyZXWFJKCSPZYIPJ-KGLIPLIRSA-N
XLogP1.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone (CID 50980189) is 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone is O=C(Cc1nc(-c2ccccc2)n[nH]1)N1CC[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is ZXWFJKCSPZYIPJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21N5O/c23-16(22-9-8-13-6-7-14(11-22)18-13)10-15-19-17(21-20-15)12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2,(H,19,20,21)/t13-,14+/m1/s1.
What are the key properties of 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone?
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 311.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 50980189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).