2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one

C10H9Cl2N3O — CID 135723195

IUPAC2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1cc(Cl)c(-n2nc(C)[nH]c2=O)c(Cl)c1
InChIInChI=1S/C10H9Cl2N3O/c1-5-3-7(11)9(8(12)4-5)15-10(16)13-6(2)14-15/h3-4H,1-2H3,(H,13,14,16)
InChIKeyVAYDNYMYEORSAP-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.48
Rot. Bonds1

About 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one

2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135723195) has the molecular formula C10H9Cl2N3O and a molecular weight of 258.11 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one
PubChem CID135723195
Molecular FormulaC10H9Cl2N3O
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one
SMILESCc1cc(Cl)c(-n2nc(C)[nH]c2=O)c(Cl)c1
InChIInChI=1S/C10H9Cl2N3O/c1-5-3-7(11)9(8(12)4-5)15-10(16)13-6(2)14-15/h3-4H,1-2H3,(H,13,14,16)
InChIKeyVAYDNYMYEORSAP-UHFFFAOYSA-N
XLogP2.48
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one (CID 135723195) is 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one is Cc1cc(Cl)c(-n2nc(C)[nH]c2=O)c(Cl)c1.
What is the InChIKey of 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is VAYDNYMYEORSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O/c1-5-3-7(11)9(8(12)4-5)15-10(16)13-6(2)14-15/h3-4H,1-2H3,(H,13,14,16).
What are the key properties of 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one?
2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 258.11 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-methylphenyl)-5-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135723195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).