3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile

C18H23N5O2 — CID 155915213

IUPAC3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCCN(CCn2cnnc2)C1
InChIInChI=1S/C18H23N5O2/c1-24-18-9-15(10-19)4-5-17(18)25-12-16-3-2-6-22(11-16)7-8-23-13-20-21-14-23/h4-5,9,13-14,16H,2-3,6-8,11-12H2,1H3
InChIKeyDRKCISMJUDYBCX-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.95
Rot. Bonds7

About 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile

3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile (PubChem CID 155915213) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile
PubChem CID155915213
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCCN(CCn2cnnc2)C1
InChIInChI=1S/C18H23N5O2/c1-24-18-9-15(10-19)4-5-17(18)25-12-16-3-2-6-22(11-16)7-8-23-13-20-21-14-23/h4-5,9,13-14,16H,2-3,6-8,11-12H2,1H3
InChIKeyDRKCISMJUDYBCX-UHFFFAOYSA-N
XLogP1.95
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile with MolForge

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Related Compounds

3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile
CID 155916379
3-methoxy-4-[[1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methoxy]benzonitrile
CID 155913832
formic acid;3-[(2-methylphenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine
CID 154908612
3-methoxy-4-[[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methoxy]benzonitrile
CID 155918127
4-[[1-[2-(4-fluorophenoxy)acetyl]piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155503125
4-[[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]methoxy]-3-methoxybenzonitrile
CID 155504197
3-methoxy-4-[[1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methoxy]benzonitrile
CID 155495681
3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid
CID 154909978
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-methoxybenzonitrile
CID 116521820
3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
CID 103793518
N-(2-chloro-6-methylphenyl)-3-[(4-cyano-2-methoxyphenoxy)methyl]piperidine-1-carboxamide
CID 155501859
4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 111448281

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile (CID 155915213) is 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile is COc1cc(C#N)ccc1OCC1CCCN(CCn2cnnc2)C1.
What is the InChIKey of 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile?
The InChIKey is DRKCISMJUDYBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-24-18-9-15(10-19)4-5-17(18)25-12-16-3-2-6-22(11-16)7-8-23-13-20-21-14-23/h4-5,9,13-14,16H,2-3,6-8,11-12H2,1H3.
What are the key properties of 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile?
3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile has a molecular weight of 341.42 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 155915213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).