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

C10H9Cl2N3O — CID 50982347

IUPAC4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl2N3O/c1-6-13-14-10(16)15(6)5-7-2-3-8(11)4-9(7)12/h2-4H,5H2,1H3,(H,14,16)
InChIKeyOCVHEDXRHUWVAA-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.23
Rot. Bonds2

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

4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 50982347) has the molecular formula C10H9Cl2N3O and a molecular weight of 258.11 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID50982347
Molecular FormulaC10H9Cl2N3O
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one
SMILESCc1n[nH]c(=O)n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H9Cl2N3O/c1-6-13-14-10(16)15(6)5-7-2-3-8(11)4-9(7)12/h2-4H,5H2,1H3,(H,14,16)
InChIKeyOCVHEDXRHUWVAA-UHFFFAOYSA-N
XLogP2.23
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one (CID 50982347) is 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one is Cc1n[nH]c(=O)n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is OCVHEDXRHUWVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O/c1-6-13-14-10(16)15(6)5-7-2-3-8(11)4-9(7)12/h2-4H,5H2,1H3,(H,14,16).
What are the key properties of 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one?
4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 258.11 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50982347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).