3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile

C19H23N5O2 — CID 45195148

IUPAC3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
SMILESCC(O)Cc1cn(CC2CCN(C(=O)c3cccc(C#N)c3)CC2)nn1
InChIInChI=1S/C19H23N5O2/c1-14(25)9-18-13-24(22-21-18)12-15-5-7-23(8-6-15)19(26)17-4-2-3-16(10-17)11-20/h2-4,10,13-15,25H,5-9,12H2,1H3
InChIKeyYWJHWHGKXAZQNX-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.63
Rot. Bonds5

About 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile

3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 45195148) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
PubChem CID45195148
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
SMILESCC(O)Cc1cn(CC2CCN(C(=O)c3cccc(C#N)c3)CC2)nn1
InChIInChI=1S/C19H23N5O2/c1-14(25)9-18-13-24(22-21-18)12-15-5-7-23(8-6-15)19(26)17-4-2-3-16(10-17)11-20/h2-4,10,13-15,25H,5-9,12H2,1H3
InChIKeyYWJHWHGKXAZQNX-UHFFFAOYSA-N
XLogP1.63
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[4-[(2S)-2-hydroxypropyl]triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
CID 30936232
[3-(dimethylamino)phenyl]-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 45220142
3-(3-ethylpyrrolidine-1-carbonyl)benzonitrile
CID 112697926
3-(4-hydroxypiperidine-1-carbonyl)benzonitrile
CID 24690177
[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-quinoxalin-6-ylmethanone
CID 46997721
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890
2-[4-(3-cyanobenzoyl)piperazin-1-yl]propanamide
CID 110750457
3-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]benzonitrile
CID 166617874
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-[3-[(2-propan-2-ylimidazol-1-yl)methyl]azetidine-1-carbonyl]benzonitrile
CID 163353351

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile (CID 45195148) is 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile is CC(O)Cc1cn(CC2CCN(C(=O)c3cccc(C#N)c3)CC2)nn1.
What is the InChIKey of 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is YWJHWHGKXAZQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-14(25)9-18-13-24(22-21-18)12-15-5-7-23(8-6-15)19(26)17-4-2-3-16(10-17)11-20/h2-4,10,13-15,25H,5-9,12H2,1H3.
What are the key properties of 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile?
3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 353.43 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2-hydroxypropyl)triazol-1-yl]methyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 45195148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).