4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile

C18H23N5O2 — CID 95333887

About 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile

4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile (PubChem CID 95333887) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile
• PubChem CID: 95333887
• Molecular Formula: C18H23N5O2
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile
• SMILES: N#Cc1ccc(OC[C@H](O)CN2CCC[C@H](Cn3cncn3)C2)cc1
• InChI: InChI=1S/C18H23N5O2/c19-8-15-3-5-18(6-4-15)25-12-17(24)11-22-7-1-2-16(9-22)10-23-14-20-13-21-23/h3-6,13-14,16-17,24H,1-2,7,9-12H2/t16-,17+/m0/s1
• InChIKey: ZWXVWNZTWKFXQZ-DLBZAZTESA-N
• XLogP: 1.30
• TPSA: 87.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile?

The IUPAC name of 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile (CID 95333887) is 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile.

What is the SMILES notation for 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile?

The canonical SMILES for 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OC[C@H](O)CN2CCC[C@H](Cn3cncn3)C2)cc1.

What is the InChIKey of 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile?

The InChIKey is ZWXVWNZTWKFXQZ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H23N5O2/c19-8-15-3-5-18(6-4-15)25-12-17(24)11-22-7-1-2-16(9-22)10-23-14-20-13-21-23/h3-6,13-14,16-17,24H,1-2,7,9-12H2/t16-,17+/m0/s1.

What are the key properties of 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile?

4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-2-hydroxy-3-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 95333887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).