5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile

C16H18N4O — CID 122477362

IUPAC5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COC2CCCCC2)c1
InChIInChI=1S/C16H18N4O/c17-10-15-16(19-20-18-15)13-6-4-5-12(9-13)11-21-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2,(H,18,19,20)
InChIKeyIXPBQMDSILUOJG-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.19
Rot. Bonds4

About 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122477362) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122477362
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cccc(COC2CCCCC2)c1
InChIInChI=1S/C16H18N4O/c17-10-15-16(19-20-18-15)13-6-4-5-12(9-13)11-21-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2,(H,18,19,20)
InChIKeyIXPBQMDSILUOJG-UHFFFAOYSA-N
XLogP3.19
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122477362) is 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cccc(COC2CCCCC2)c1.
What is the InChIKey of 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is IXPBQMDSILUOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-10-15-16(19-20-18-15)13-6-4-5-12(9-13)11-21-14-7-2-1-3-8-14/h4-6,9,14H,1-3,7-8,11H2,(H,18,19,20).
What are the key properties of 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclohexyloxymethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122477362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).