1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole

C14H19Cl2N3 — CID 142134307

IUPAC1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole
SMILESCC/C(=C\C=C(Cl)/C=C/Cl)C(CC)Cn1cncn1
InChIInChI=1S/C14H19Cl2N3/c1-3-12(5-6-14(16)7-8-15)13(4-2)9-19-11-17-10-18-19/h5-8,10-11,13H,3-4,9H2,1-2H3/b8-7+,12-5+,14-6+
InChIKeyPZHVJXCROXNNJK-ALVTWZEFSA-N
MW300.23 g/mol
LogP4.52
Rot. Bonds7

About 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole

1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole (PubChem CID 142134307) has the molecular formula C14H19Cl2N3 and a molecular weight of 300.23 g/mol. Its IUPAC name is 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole
PubChem CID142134307
Molecular FormulaC14H19Cl2N3
Molecular Weight300.23 g/mol
Exact Mass299.10
IUPAC Name1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole
SMILESCC/C(=C\C=C(Cl)/C=C/Cl)C(CC)Cn1cncn1
InChIInChI=1S/C14H19Cl2N3/c1-3-12(5-6-14(16)7-8-15)13(4-2)9-19-11-17-10-18-19/h5-8,10-11,13H,3-4,9H2,1-2H3/b8-7+,12-5+,14-6+
InChIKeyPZHVJXCROXNNJK-ALVTWZEFSA-N
XLogP4.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole
CID 144936995
1-[2-(2,4-Dichloro-4-propylcyclohexa-1,5-dien-1-yl)ethyl]-1,2,4-triazole
CID 140383527
ethane;1-[(3E)-2-ethyl-5-fluoro-3-methylhexa-3,5-dienyl]-1,2,4-triazole
CID 144936994
1-[[(1S,2R)-1-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylcyclopropyl]methyl]-1,2,4-triazole
CID 173783075
1-[2-[(1R)-4,6-dichloro-6-propylcyclohexa-2,4-dien-1-yl]ethyl]-1,2,4-triazole
CID 176091635
1-[2-[(4R)-2,4-dichloro-4-propylcyclohexa-1,5-dien-1-yl]ethyl]-1,2,4-triazole
CID 177899275

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole?
The IUPAC name of 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole (CID 142134307) is 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole is CC/C(=C\C=C(Cl)/C=C/Cl)C(CC)Cn1cncn1.
What is the InChIKey of 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole?
The InChIKey is PZHVJXCROXNNJK-ALVTWZEFSA-N. The full InChI is InChI=1S/C14H19Cl2N3/c1-3-12(5-6-14(16)7-8-15)13(4-2)9-19-11-17-10-18-19/h5-8,10-11,13H,3-4,9H2,1-2H3/b8-7+,12-5+,14-6+.
What are the key properties of 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole?
1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole has a molecular weight of 300.23 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E,7E)-6,8-dichloro-2,3-diethylocta-3,5,7-trienyl]-1,2,4-triazole is sourced from PubChem (CID 142134307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).