carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole

C9H5ClFN3O3 — CID 176532110

IUPACcarbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole
SMILESFc1ccc(Oc2cn[nH]n2)cc1Cl.O=C=O
InChIInChI=1S/C8H5ClFN3O.CO2/c9-6-3-5(1-2-7(6)10)14-8-4-11-13-12-8;2-1-3/h1-4H,(H,11,12,13);
InChIKeyYAABTKPUYYEWIM-UHFFFAOYSA-N
MW257.61 g/mol
LogP1.81
Rot. Bonds2

About carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole

carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole (PubChem CID 176532110) has the molecular formula C9H5ClFN3O3 and a molecular weight of 257.61 g/mol. Its IUPAC name is carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole
PubChem CID176532110
Molecular FormulaC9H5ClFN3O3
Molecular Weight257.61 g/mol
Exact Mass257.00
IUPAC Namecarbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole
SMILESFc1ccc(Oc2cn[nH]n2)cc1Cl.O=C=O
InChIInChI=1S/C8H5ClFN3O.CO2/c9-6-3-5(1-2-7(6)10)14-8-4-11-13-12-8;2-1-3/h1-4H,(H,11,12,13);
InChIKeyYAABTKPUYYEWIM-UHFFFAOYSA-N
XLogP1.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.61
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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6-(3-chloro-4-fluorophenoxy)-N-methylpyrazin-2-amine
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[3-chloro-6-(3-chloro-4-fluorophenoxy)-2-pyridinyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole?
The IUPAC name of carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole (CID 176532110) is carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole.
What is the SMILES notation for carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole?
The canonical SMILES for carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole is Fc1ccc(Oc2cn[nH]n2)cc1Cl.O=C=O.
What is the InChIKey of carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole?
The InChIKey is YAABTKPUYYEWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3O.CO2/c9-6-3-5(1-2-7(6)10)14-8-4-11-13-12-8;2-1-3/h1-4H,(H,11,12,13);.
What are the key properties of carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole?
carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole has a molecular weight of 257.61 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(3-chloro-4-fluorophenoxy)-2H-triazole is sourced from PubChem (CID 176532110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).