5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile

C15H18N4O — CID 82205041

IUPAC5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1COc1c(C)cccc1C
InChIInChI=1S/C15H18N4O/c1-4-8-19-14(13(9-16)17-18-19)10-20-15-11(2)6-5-7-12(15)3/h5-7H,4,8,10H2,1-3H3
InChIKeySJPZFQICCDKJFH-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.76
Rot. Bonds5

About 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile

5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile (PubChem CID 82205041) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
PubChem CID82205041
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile
SMILESCCCn1nnc(C#N)c1COc1c(C)cccc1C
InChIInChI=1S/C15H18N4O/c1-4-8-19-14(13(9-16)17-18-19)10-20-15-11(2)6-5-7-12(15)3/h5-7H,4,8,10H2,1-3H3
InChIKeySJPZFQICCDKJFH-UHFFFAOYSA-N
XLogP2.76
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile?
The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile (CID 82205041) is 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile is CCCn1nnc(C#N)c1COc1c(C)cccc1C.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile?
The InChIKey is SJPZFQICCDKJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-4-8-19-14(13(9-16)17-18-19)10-20-15-11(2)6-5-7-12(15)3/h5-7H,4,8,10H2,1-3H3.
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile?
5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile has a molecular weight of 270.34 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-1-propyltriazole-4-carbonitrile is sourced from PubChem (CID 82205041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).