3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile

C16H18N4O — CID 154765693

IUPAC3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile
SMILESCC1CCC(n2cc(COc3cccc(C#N)c3)nn2)C1
InChIInChI=1S/C16H18N4O/c1-12-5-6-15(7-12)20-10-14(18-19-20)11-21-16-4-2-3-13(8-16)9-17/h2-4,8,10,12,15H,5-7,11H2,1H3
InChIKeyJKWLVENPOUIWDD-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.09
Rot. Bonds4

About 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile

3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile (PubChem CID 154765693) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile
PubChem CID154765693
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile
SMILESCC1CCC(n2cc(COc3cccc(C#N)c3)nn2)C1
InChIInChI=1S/C16H18N4O/c1-12-5-6-15(7-12)20-10-14(18-19-20)11-21-16-4-2-3-13(8-16)9-17/h2-4,8,10,12,15H,5-7,11H2,1H3
InChIKeyJKWLVENPOUIWDD-UHFFFAOYSA-N
XLogP3.09
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile (CID 154765693) is 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile is CC1CCC(n2cc(COc3cccc(C#N)c3)nn2)C1.
What is the InChIKey of 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile?
The InChIKey is JKWLVENPOUIWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-12-5-6-15(7-12)20-10-14(18-19-20)11-21-16-4-2-3-13(8-16)9-17/h2-4,8,10,12,15H,5-7,11H2,1H3.
What are the key properties of 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile?
3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methylcyclopentyl)triazol-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 154765693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).