3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile

C22H23N5 — CID 57217860

IUPAC3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1ccccc1-c1cn(C2CCN(Cc3cccc(C#N)c3)CC2)nn1
InChIInChI=1S/C22H23N5/c1-17-5-2-3-8-21(17)22-16-27(25-24-22)20-9-11-26(12-10-20)15-19-7-4-6-18(13-19)14-23/h2-8,13,16,20H,9-12,15H2,1H3
InChIKeyAPJXHBSPKLXOEV-UHFFFAOYSA-N
MW357.46 g/mol
LogP3.96
Rot. Bonds4

About 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile

3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 57217860) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID57217860
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1ccccc1-c1cn(C2CCN(Cc3cccc(C#N)c3)CC2)nn1
InChIInChI=1S/C22H23N5/c1-17-5-2-3-8-21(17)22-16-27(25-24-22)20-9-11-26(12-10-20)15-19-7-4-6-18(13-19)14-23/h2-8,13,16,20H,9-12,15H2,1H3
InChIKeyAPJXHBSPKLXOEV-UHFFFAOYSA-N
XLogP3.96
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
3-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 51104304
3-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 167935104
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
3-[[4-(5-oxo-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 154755513
3-[[4-(1,4-diazepan-1-yl)piperidin-1-yl]methyl]benzonitrile
CID 24736594
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
3-[[4-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 24736283
3-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]propanamide
CID 77083170
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
3-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 129367782
[1-[1-[[4-(2-methylphenyl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]-morpholin-4-ylmethanone
CID 25292870

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile (CID 57217860) is 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile is Cc1ccccc1-c1cn(C2CCN(Cc3cccc(C#N)c3)CC2)nn1.
What is the InChIKey of 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is APJXHBSPKLXOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-17-5-2-3-8-21(17)22-16-27(25-24-22)20-9-11-26(12-10-20)15-19-7-4-6-18(13-19)14-23/h2-8,13,16,20H,9-12,15H2,1H3.
What are the key properties of 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile?
3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 357.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-methylphenyl)triazol-1-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 57217860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).