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

C20H27N5O2 — CID 155916379

IUPAC3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCCN(Cc2nncn2C(C)C)C1
InChIInChI=1S/C20H27N5O2/c1-15(2)25-14-22-23-20(25)12-24-8-4-5-17(11-24)13-27-18-7-6-16(10-21)9-19(18)26-3/h6-7,9,14-15,17H,4-5,8,11-13H2,1-3H3
InChIKeyDMIVAYSKGVSETD-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.03
Rot. Bonds7

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

3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile (PubChem CID 155916379) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile
PubChem CID155916379
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile
SMILESCOc1cc(C#N)ccc1OCC1CCCN(Cc2nncn2C(C)C)C1
InChIInChI=1S/C20H27N5O2/c1-15(2)25-14-22-23-20(25)12-24-8-4-5-17(11-24)13-27-18-7-6-16(10-21)9-19(18)26-3/h6-7,9,14-15,17H,4-5,8,11-13H2,1-3H3
InChIKeyDMIVAYSKGVSETD-UHFFFAOYSA-N
XLogP3.03
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile
CID 155915213
3-methoxy-4-[[1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]methoxy]benzonitrile
CID 155913832
3-methoxy-4-[[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methoxy]benzonitrile
CID 155918127
3-methoxy-4-[[1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methoxy]benzonitrile
CID 155495681
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
4-[2-[4-(1-hydroxyethyl)piperidin-1-yl]ethoxy]-3-methoxybenzonitrile
CID 111448281
4-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 113235336
3-chloro-2-[[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]pyridine
CID 163354526
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
3-fluoro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
CID 133448595

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile (CID 155916379) is 3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile is COc1cc(C#N)ccc1OCC1CCCN(Cc2nncn2C(C)C)C1.
What is the InChIKey of 3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile?
The InChIKey is DMIVAYSKGVSETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15(2)25-14-22-23-20(25)12-24-8-4-5-17(11-24)13-27-18-7-6-16(10-21)9-19(18)26-3/h6-7,9,14-15,17H,4-5,8,11-13H2,1-3H3.
What are the key properties of 3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile?
3-methoxy-4-[[1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile has a molecular weight of 369.47 g/mol, XLogP of 3.03, 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-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 155916379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).