4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile

C26H22N4O — CID 152642655

IUPAC4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile
SMILESCC#C[C@@H](CC)c1ccc(OCc2ccc3nc(-c4ccc(C#N)cc4)nn3c2)cc1
InChIInChI=1S/C26H22N4O/c1-3-5-21(4-2)22-11-13-24(14-12-22)31-18-20-8-15-25-28-26(29-30(25)17-20)23-9-6-19(16-27)7-10-23/h6-15,17,21H,4,18H2,1-2H3/t21-/m1/s1
InChIKeyZFWVBJFCGZZEOZ-OAQYLSRUSA-N
MW406.49 g/mol
LogP5.36
Rot. Bonds6

About 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile

4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile (PubChem CID 152642655) has the molecular formula C26H22N4O and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile
PubChem CID152642655
Molecular FormulaC26H22N4O
Molecular Weight406.49 g/mol
Exact Mass406.18
IUPAC Name4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile
SMILESCC#C[C@@H](CC)c1ccc(OCc2ccc3nc(-c4ccc(C#N)cc4)nn3c2)cc1
InChIInChI=1S/C26H22N4O/c1-3-5-21(4-2)22-11-13-24(14-12-22)31-18-20-8-15-25-28-26(29-30(25)17-20)23-9-6-19(16-27)7-10-23/h6-15,17,21H,4,18H2,1-2H3/t21-/m1/s1
InChIKeyZFWVBJFCGZZEOZ-OAQYLSRUSA-N
XLogP5.36
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile?
The IUPAC name of 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile (CID 152642655) is 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile is CC#C[C@@H](CC)c1ccc(OCc2ccc3nc(-c4ccc(C#N)cc4)nn3c2)cc1.
What is the InChIKey of 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile?
The InChIKey is ZFWVBJFCGZZEOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22N4O/c1-3-5-21(4-2)22-11-13-24(14-12-22)31-18-20-8-15-25-28-26(29-30(25)17-20)23-9-6-19(16-27)7-10-23/h6-15,17,21H,4,18H2,1-2H3/t21-/m1/s1.
What are the key properties of 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile?
4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile has a molecular weight of 406.49 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[4-[(3S)-hex-4-yn-3-yl]phenoxy]methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 152642655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).