4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile

C14H16N4O — CID 166267072

IUPAC4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile
SMILESCCC(COC)n1cc(-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C14H16N4O/c1-3-13(10-19-2)18-9-14(16-17-18)12-6-4-11(8-15)5-7-12/h4-7,9,13H,3,10H2,1-2H3
InChIKeyCLWSGJJYRFMOCJ-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.41
Rot. Bonds5

About 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile

4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile (PubChem CID 166267072) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile
PubChem CID166267072
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile
SMILESCCC(COC)n1cc(-c2ccc(C#N)cc2)nn1
InChIInChI=1S/C14H16N4O/c1-3-13(10-19-2)18-9-14(16-17-18)12-6-4-11(8-15)5-7-12/h4-7,9,13H,3,10H2,1-2H3
InChIKeyCLWSGJJYRFMOCJ-UHFFFAOYSA-N
XLogP2.41
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-methylphenyl)triazol-4-yl]benzonitrile
CID 134864603
4-(6-methoxypyridazin-3-yl)benzonitrile
CID 16743326
4-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105450
4-[4-(4-cyanophenyl)triazol-1-yl]-3-hydroxybenzonitrile
CID 44626716
4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
CID 102418496
(2R,3S)-3-[4-(4-methylphenyl)triazol-1-yl]pentan-2-ol
CID 149380075
3-(1-methoxybutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714513
4-(5-butoxypyrazin-2-yl)benzonitrile
CID 71330453
4-[6-(diethylamino)pyridazin-3-yl]benzonitrile
CID 71528505
4-(4-butoxyphenyl)-1-ethyltriazole
CID 13399718
4-[5-(1-aminopropyl)-2-pyridinyl]benzonitrile
CID 70671232
1-(1-methoxybutan-2-yl)-4-propan-2-ylpyrazole
CID 170273341

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile?
The IUPAC name of 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile (CID 166267072) is 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile is CCC(COC)n1cc(-c2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile?
The InChIKey is CLWSGJJYRFMOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-3-13(10-19-2)18-9-14(16-17-18)12-6-4-11(8-15)5-7-12/h4-7,9,13H,3,10H2,1-2H3.
What are the key properties of 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile?
4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-methoxybutan-2-yl)triazol-4-yl]benzonitrile is sourced from PubChem (CID 166267072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).