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

C14H16N4O — CID 82207381

IUPAC5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile
SMILESCCn1nnc(C#N)c1COc1cc(C)ccc1C
InChIInChI=1S/C14H16N4O/c1-4-18-13(12(8-15)16-17-18)9-19-14-7-10(2)5-6-11(14)3/h5-7H,4,9H2,1-3H3
InChIKeyCXCHBHCZDALFDB-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.37
Rot. Bonds4

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

5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile (PubChem CID 82207381) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile
PubChem CID82207381
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile
SMILESCCn1nnc(C#N)c1COc1cc(C)ccc1C
InChIInChI=1S/C14H16N4O/c1-4-18-13(12(8-15)16-17-18)9-19-14-7-10(2)5-6-11(14)3/h5-7H,4,9H2,1-3H3
InChIKeyCXCHBHCZDALFDB-UHFFFAOYSA-N
XLogP2.37
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(cyanomethyl)-5-[(2,5-dimethylphenoxy)methyl]triazole-4-carbonitrile
CID 82206562
5-[(2,5-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205779
[5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazol-4-yl]methanol
CID 82207380
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
CID 82205041
1-hexyl-5-[(4-methylphenoxy)methyl]triazole-4-carbonitrile
CID 82206051
5-[(2,3-dimethylphenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205776
4-chloro-5-[(2,5-dimethylphenoxy)methyl]-1,3-diethylpyrazole
CID 81005789
[5-[(2,5-dimethylphenoxy)methyl]-1-hexyltriazol-4-yl]methanamine
CID 94944132
1-hexyl-5-[(2-methoxyphenoxy)methyl]triazole-4-carbonitrile
CID 94944092
5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205781
[5-[(2,5-dimethylphenoxy)methyl]-1-prop-2-enyltriazol-4-yl]methanol
CID 82204642
5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile
CID 82208348

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile?
The IUPAC name of 5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile (CID 82207381) is 5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile is CCn1nnc(C#N)c1COc1cc(C)ccc1C.
What is the InChIKey of 5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile?
The InChIKey is CXCHBHCZDALFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-4-18-13(12(8-15)16-17-18)9-19-14-7-10(2)5-6-11(14)3/h5-7H,4,9H2,1-3H3.
What are the key properties of 5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile?
5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylphenoxy)methyl]-1-ethyltriazole-4-carbonitrile is sourced from PubChem (CID 82207381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).