2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol

C17H19Cl2N3O — CID 101407238

IUPAC2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol
SMILESCCCCCC#CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2N3O/c1-2-3-4-5-6-9-17(23,11-22-13-20-12-21-22)15-8-7-14(18)10-16(15)19/h7-8,10,12-13,23H,2-5,11H2,1H3
InChIKeyJEVUIMRVJQURJZ-UHFFFAOYSA-N
MW352.26 g/mol
LogP4.06
Rot. Bonds6

About 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol

2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol (PubChem CID 101407238) has the molecular formula C17H19Cl2N3O and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol
PubChem CID101407238
Molecular FormulaC17H19Cl2N3O
Molecular Weight352.26 g/mol
Exact Mass351.09
IUPAC Name2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol
SMILESCCCCCC#CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H19Cl2N3O/c1-2-3-4-5-6-9-17(23,11-22-13-20-12-21-22)15-8-7-14(18)10-16(15)19/h7-8,10,12-13,23H,2-5,11H2,1H3
InChIKeyJEVUIMRVJQURJZ-UHFFFAOYSA-N
XLogP4.06
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
1-[2-(2,4-dichlorophenyl)-2-methoxy-2-pentoxyethyl]-1,2,4-triazole
CID 89130546
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
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2R,3S)-2-(2,4-dichlorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,4-diol
CID 57249009
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
1-[2-(2,4-dichlorophenyl)-2-ethoxyhept-6-en-3-ynyl]-1,2,4-triazole
CID 71323960
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide
CID 18958000
1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782961

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol (CID 101407238) is 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol is CCCCCC#CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol?
The InChIKey is JEVUIMRVJQURJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O/c1-2-3-4-5-6-9-17(23,11-22-13-20-12-21-22)15-8-7-14(18)10-16(15)19/h7-8,10,12-13,23H,2-5,11H2,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol?
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol has a molecular weight of 352.26 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)non-3-yn-2-ol is sourced from PubChem (CID 101407238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).