4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione

C8H4ClN3O2 — CID 15179076

IUPAC4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione
SMILESO=C1N=NC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C8H4ClN3O2/c9-5-2-1-3-6(4-5)12-7(13)10-11-8(12)14/h1-4H
InChIKeyLFIUHNACDUEFIQ-UHFFFAOYSA-N
MW209.59 g/mol
LogP2.85
Rot. Bonds1

About 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione

4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione (PubChem CID 15179076) has the molecular formula C8H4ClN3O2 and a molecular weight of 209.59 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione.

Molecular Properties

Compound Name4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione
PubChem CID15179076
Molecular FormulaC8H4ClN3O2
Molecular Weight209.59 g/mol
Exact Mass209.00
IUPAC Name4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione
SMILESO=C1N=NC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C8H4ClN3O2/c9-5-2-1-3-6(4-5)12-7(13)10-11-8(12)14/h1-4H
InChIKeyLFIUHNACDUEFIQ-UHFFFAOYSA-N
XLogP2.85
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.59
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
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1-(3-chlorophenyl)pyrrole-2,5-diimine
CID 149160761
1-(3-chlorophenyl)-3-methylpyrrolidine-2,5-dione
CID 71519662
(1S,2R,6R,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98173936
1,7,8,9,10,10-hexachloro-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3127128
(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98119677
(3R,3aR,6aS)-5-(3-chlorophenyl)-3-methyl-3a,6a-dihydro-3H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 7290040
1-(3-chlorophenyl)-3-(3,4-dichlorophenyl)pyrrole-2,5-dione
CID 24952066
2-(3-chlorophenyl)-4-fluoroisoindole-1,3-dione
CID 18524298
3-(3-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 97455638
3-(3-chlorophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 3713625
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione?
The IUPAC name of 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione (CID 15179076) is 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione.
What is the SMILES notation for 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione?
The canonical SMILES for 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione is O=C1N=NC(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione?
The InChIKey is LFIUHNACDUEFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2/c9-5-2-1-3-6(4-5)12-7(13)10-11-8(12)14/h1-4H.
What are the key properties of 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione?
4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione has a molecular weight of 209.59 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione is sourced from PubChem (CID 15179076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).