5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole

C16H20ClN3 — CID 54045139

IUPAC5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole
SMILESC=CC(CCCC)(Cc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-3-5-10-16(4-2,11-15-18-12-19-20-15)13-6-8-14(17)9-7-13/h4,6-9,12H,2-3,5,10-11H2,1H3,(H,18,19,20)
InChIKeyLPAFIKBCPSDHKW-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.31
Rot. Bonds7

About 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole

5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole (PubChem CID 54045139) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole
PubChem CID54045139
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole
SMILESC=CC(CCCC)(Cc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-3-5-10-16(4-2,11-15-18-12-19-20-15)13-6-8-14(17)9-7-13/h4,6-9,12H,2-3,5,10-11H2,1H3,(H,18,19,20)
InChIKeyLPAFIKBCPSDHKW-UHFFFAOYSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole (CID 54045139) is 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole is C=CC(CCCC)(Cc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole?
The InChIKey is LPAFIKBCPSDHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-3-5-10-16(4-2,11-15-18-12-19-20-15)13-6-8-14(17)9-7-13/h4,6-9,12H,2-3,5,10-11H2,1H3,(H,18,19,20).
What are the key properties of 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole?
5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole has a molecular weight of 289.81 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-2-ethenylhexyl]-1H-1,2,4-triazole is sourced from PubChem (CID 54045139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).