1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile

C17H22N4O2 — CID 94944092

IUPAC1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1COc1ccccc1OC
InChIInChI=1S/C17H22N4O2/c1-3-4-5-8-11-21-15(14(12-18)19-20-21)13-23-17-10-7-6-9-16(17)22-2/h6-7,9-10H,3-5,8,11,13H2,1-2H3
InChIKeyUTHSMHFGIHTICS-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.32
Rot. Bonds9

About 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile

1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile (PubChem CID 94944092) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile
PubChem CID94944092
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile
SMILESCCCCCCn1nnc(C#N)c1COc1ccccc1OC
InChIInChI=1S/C17H22N4O2/c1-3-4-5-8-11-21-15(14(12-18)19-20-21)13-23-17-10-7-6-9-16(17)22-2/h6-7,9-10H,3-5,8,11,13H2,1-2H3
InChIKeyUTHSMHFGIHTICS-UHFFFAOYSA-N
XLogP3.32
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205781
5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205776
5-[(2,5-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205779
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041
3-[4-(hydroxymethyl)-5-[(2-methoxyphenoxy)methyl]triazol-1-yl]propan-1-ol
CID 82211554
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344
5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
1-butyl-5-ethyltriazole-4-carbonitrile
CID 69385908

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile?
The IUPAC name of 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile (CID 94944092) is 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile?
The canonical SMILES for 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile is CCCCCCn1nnc(C#N)c1COc1ccccc1OC.
What is the InChIKey of 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile?
The InChIKey is UTHSMHFGIHTICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-4-5-8-11-21-15(14(12-18)19-20-21)13-23-17-10-7-6-9-16(17)22-2/h6-7,9-10H,3-5,8,11,13H2,1-2H3.
What are the key properties of 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile?
1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 94944092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).