1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole

C17H17Cl2N3O — CID 71323960

IUPAC1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole
SMILESC=CCC#CC(Cn1cncn1)(OCC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O/c1-3-5-6-9-17(23-4-2,11-22-13-20-12-21-22)15-8-7-14(18)10-16(15)19/h3,7-8,10,12-13H,1,4-5,11H2,2H3
InChIKeyHHFUMUPUOZBEIH-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.10
Rot. Bonds6

About 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole

1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole (PubChem CID 71323960) has the molecular formula C17H17Cl2N3O and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole
PubChem CID71323960
Molecular FormulaC17H17Cl2N3O
Molecular Weight350.25 g/mol
Exact Mass349.07
IUPAC Name1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole
SMILESC=CCC#CC(Cn1cncn1)(OCC)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O/c1-3-5-6-9-17(23-4-2,11-22-13-20-12-21-22)15-8-7-14(18)10-16(15)19/h3,7-8,10,12-13H,1,4-5,11H2,2H3
InChIKeyHHFUMUPUOZBEIH-UHFFFAOYSA-N
XLogP4.10
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol
CID 101407238
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole
CID 89130546
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
(2S)-2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 175765169
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
2-[2-chloro-4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 71258978
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole (CID 71323960) is 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole is C=CCC#CC(Cn1cncn1)(OCC)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole?
The InChIKey is HHFUMUPUOZBEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O/c1-3-5-6-9-17(23-4-2,11-22-13-20-12-21-22)15-8-7-14(18)10-16(15)19/h3,7-8,10,12-13H,1,4-5,11H2,2H3.
What are the key properties of 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole?
1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole has a molecular weight of 350.25 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole is sourced from PubChem (CID 71323960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).