(1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane

C21H23N5 — CID 56895878

IUPAC(1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C21H23N5/c1-3-7-17(8-4-1)12-24-15-21-11-20(24)16-25(21)13-18-14-26(23-22-18)19-9-5-2-6-10-19/h1-10,14,20-21H,11-13,15-16H2/t20-,21-/m0/s1
InChIKeyAKGLQCRNHUMSLU-SFTDATJTSA-N
MW345.45 g/mol
LogP2.73
Rot. Bonds5

About (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 56895878) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID56895878
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name(1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESc1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C21H23N5/c1-3-7-17(8-4-1)12-24-15-21-11-20(24)16-25(21)13-18-14-26(23-22-18)19-9-5-2-6-10-19/h1-10,14,20-21H,11-13,15-16H2/t20-,21-/m0/s1
InChIKeyAKGLQCRNHUMSLU-SFTDATJTSA-N
XLogP2.73
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 56895878) is (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane is c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is AKGLQCRNHUMSLU-SFTDATJTSA-N. The full InChI is InChI=1S/C21H23N5/c1-3-7-17(8-4-1)12-24-15-21-11-20(24)16-25(21)13-18-14-26(23-22-18)19-9-5-2-6-10-19/h1-10,14,20-21H,11-13,15-16H2/t20-,21-/m0/s1.
What are the key properties of (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 345.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-benzyl-5-[(1-phenyltriazol-4-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 56895878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).