5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile

C15H17ClN4O — CID 82205781

IUPAC5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1COc1ccccc1Cl
InChIInChI=1S/C15H17ClN4O/c1-2-3-6-9-20-14(13(10-17)18-19-20)11-21-15-8-5-4-7-12(15)16/h4-5,7-8H,2-3,6,9,11H2,1H3
InChIKeyFZACLWPBQMPKGO-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.57
Rot. Bonds7

About 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile

5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile (PubChem CID 82205781) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
PubChem CID82205781
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
SMILESCCCCCn1nnc(C#N)c1COc1ccccc1Cl
InChIInChI=1S/C15H17ClN4O/c1-2-3-6-9-20-14(13(10-17)18-19-20)11-21-15-8-5-4-7-12(15)16/h4-5,7-8H,2-3,6,9,11H2,1H3
InChIKeyFZACLWPBQMPKGO-UHFFFAOYSA-N
XLogP3.57
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile?
The IUPAC name of 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile (CID 82205781) is 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile?
The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile is CCCCCn1nnc(C#N)c1COc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile?
The InChIKey is FZACLWPBQMPKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-2-3-6-9-20-14(13(10-17)18-19-20)11-21-15-8-5-4-7-12(15)16/h4-5,7-8H,2-3,6,9,11H2,1H3.
What are the key properties of 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile?
5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile has a molecular weight of 304.78 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile is sourced from PubChem (CID 82205781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).