2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one

C17H15Cl2N3O — CID 42642790

IUPAC2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccccc1Cn1c(C)nn(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C17H15Cl2N3O/c1-11-5-3-4-6-13(11)10-21-12(2)20-22(17(21)23)16-8-7-14(18)9-15(16)19/h3-9H,10H2,1-2H3
InChIKeyRAVMDHWZMLSDKA-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.01
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one

2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one (PubChem CID 42642790) has the molecular formula C17H15Cl2N3O and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one
PubChem CID42642790
Molecular FormulaC17H15Cl2N3O
Molecular Weight348.23 g/mol
Exact Mass347.06
IUPAC Name2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one
SMILESCc1ccccc1Cn1c(C)nn(-c2ccc(Cl)cc2Cl)c1=O
InChIInChI=1S/C17H15Cl2N3O/c1-11-5-3-4-6-13(11)10-21-12(2)20-22(17(21)23)16-8-7-14(18)9-15(16)19/h3-9H,10H2,1-2H3
InChIKeyRAVMDHWZMLSDKA-UHFFFAOYSA-N
XLogP4.01
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]acetate
CID 42642754
2-(2,4-dichlorophenyl)-4-methylphthalazin-1-one
CID 745846
2-(3-chloro-4-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 42835657
N-ethyl-2-(2-fluorophenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003920
2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-one
CID 12898506
5-chloro-1-(2,4-dichlorophenyl)-3-ethylpyrazole
CID 66021764
1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-6-methylpyridazin-4-one
CID 82419272
methyl (2E)-2-[2-[[1-[4-chloro-5-(ethylsulfonylamino)-2-fluorophenyl]-3-methyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]-2-methoxyiminoacetate
CID 24814655
5-chloro-1-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]indole-2,3-dione
CID 9171044
1-(2,4-dichlorophenyl)-2-(2-methylphenyl)ethanone
CID 55196773
6-(4-acetylpiperazine-1-carbonyl)-2-(4-chlorophenyl)-4-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-dione
CID 42835800
1-(2,4-dichlorophenyl)-5-methyl-3-propan-2-yl-1,2,4-triazole
CID 123784071

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one (CID 42642790) is 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one is Cc1ccccc1Cn1c(C)nn(-c2ccc(Cl)cc2Cl)c1=O.
What is the InChIKey of 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one?
The InChIKey is RAVMDHWZMLSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O/c1-11-5-3-4-6-13(11)10-21-12(2)20-22(17(21)23)16-8-7-14(18)9-15(16)19/h3-9H,10H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one?
2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one has a molecular weight of 348.23 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-5-methyl-4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 42642790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).