2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one

C10H9Cl2N3O — CID 115774414

IUPAC2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C10H9Cl2N3O/c1-14-6-13-15(10(14)16)5-7-8(11)3-2-4-9(7)12/h2-4,6H,5H2,1H3
InChIKeyMGKHZXPCWLUQFU-UHFFFAOYSA-N
MW258.11 g/mol
LogP1.94
Rot. Bonds2

About 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one

2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 115774414) has the molecular formula C10H9Cl2N3O and a molecular weight of 258.11 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID115774414
Molecular FormulaC10H9Cl2N3O
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C10H9Cl2N3O/c1-14-6-13-15(10(14)16)5-7-8(11)3-2-4-9(7)12/h2-4,6H,5H2,1H3
InChIKeyMGKHZXPCWLUQFU-UHFFFAOYSA-N
XLogP1.94
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chlorophenyl)-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
CID 115774389
2-[[1-(2,6-difluorophenyl)pyrazol-3-yl]methyl]-4-methyl-1,2,4-triazol-3-one
CID 97245766
3-[(2,6-dichlorophenyl)methyl]-5-ethyl-7-methylpyrazolo[4,5-d]triazin-4-one
CID 75538592
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 62727450
1-[(2,6-dichlorophenyl)methyl]-3-methylindazole
CID 58796715
4-methyl-2-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-one
CID 115773684
5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
CID 50904431
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 116626760
2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
CID 99844131
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22202990
6-(4-bromophenyl)-2-[(2,6-dichlorophenyl)methyl]pyridazin-3-one
CID 171340334
3-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 55241676

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (CID 115774414) is 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(Cc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is MGKHZXPCWLUQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O/c1-14-6-13-15(10(14)16)5-7-8(11)3-2-4-9(7)12/h2-4,6H,5H2,1H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 258.11 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 115774414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).