2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one

C9H7Cl2N3O — CID 12898506

IUPAC2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C9H7Cl2N3O/c1-13-5-12-14(9(13)15)8-3-2-6(10)4-7(8)11/h2-5H,1H3
InChIKeyMOODPVKJJRAMBC-UHFFFAOYSA-N
MW244.08 g/mol
LogP1.88
Rot. Bonds1

About 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one

2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one (PubChem CID 12898506) has the molecular formula C9H7Cl2N3O and a molecular weight of 244.08 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one
PubChem CID12898506
Molecular FormulaC9H7Cl2N3O
Molecular Weight244.08 g/mol
Exact Mass243.00
IUPAC Name2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C9H7Cl2N3O/c1-13-5-12-14(9(13)15)8-3-2-6(10)4-7(8)11/h2-5H,1H3
InChIKeyMOODPVKJJRAMBC-UHFFFAOYSA-N
XLogP1.88
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenyl)-4-methylphthalazin-1-one
CID 745846
3-(aminomethyl)-1-(2,4-dichlorophenyl)-6-methylpyridazin-4-one
CID 82419280
1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419272
[2-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanamine
CID 82482816
2-(2,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carbaldehyde
CID 175512322
5-chloro-1-(2,4-dichlorophenyl)-3-ethylpyrazole
CID 66021764
3,5-dichloro-1-(2,4-dichlorophenyl)pyrazole-4-carbaldehyde
CID 87406531
5-bromo-1-(2,4-dichlorophenyl)pyrazole
CID 79020409
2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one
CID 136519875
2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 114859585
3-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-5-carboxylic acid
CID 171559503
methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate
CID 42642754

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one (CID 12898506) is 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one is Cn1cnn(-c2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one?
The InChIKey is MOODPVKJJRAMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2N3O/c1-13-5-12-14(9(13)15)8-3-2-6(10)4-7(8)11/h2-5H,1H3.
What are the key properties of 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one?
2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one has a molecular weight of 244.08 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 12898506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).