5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile

C17H22N4O — CID 82205776

IUPAC5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1COc1cccc(C)c1C
InChIInChI=1S/C17H22N4O/c1-4-5-6-10-21-16(15(11-18)19-20-21)12-22-17-9-7-8-13(2)14(17)3/h7-9H,4-6,10,12H2,1-3H3
InChIKeyFPUCJSDNOPWSOS-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.54
Rot. Bonds7

About 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile

5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile (PubChem CID 82205776) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
PubChem CID82205776
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1COc1cccc(C)c1C
InChIInChI=1S/C17H22N4O/c1-4-5-6-10-21-16(15(11-18)19-20-21)12-22-17-9-7-8-13(2)14(17)3/h7-9H,4-6,10,12H2,1-3H3
InChIKeyFPUCJSDNOPWSOS-UHFFFAOYSA-N
XLogP3.54
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile
CID 94944092
5-[(2,5-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205779
5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205781
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
5-benzyl-1-heptyltriazole-4-carbonitrile
CID 82208067
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
[5-[(2,6-dimethylphenoxy)methyl]-1-pentyltriazol-4-yl]methanamine
CID 82205870
4-[5-[(2,3-dimethylphenoxy)methyl]tetrazol-1-yl]butan-1-amine
CID 84759019
1-butyl-5-ethyltriazole-4-carbonitrile
CID 69385908
1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile
CID 82206562
5-butyl-1-[2-(4-methylphenoxy)ethyl]triazole-4-carbonitrile
CID 82209160

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile?
The IUPAC name of 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile (CID 82205776) is 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile is CCCCCn1nnc(C#N)c1COc1cccc(C)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile?
The InChIKey is FPUCJSDNOPWSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-4-5-6-10-21-16(15(11-18)19-20-21)12-22-17-9-7-8-13(2)14(17)3/h7-9H,4-6,10,12H2,1-3H3.
What are the key properties of 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile?
5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile is sourced from PubChem (CID 82205776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).