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

C16H14Cl2N4O — CID 135658314

IUPAC5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N4O/c17-12-7-6-11(14(18)8-12)10-22-16(23)20-15(21-22)9-19-13-4-2-1-3-5-13/h1-8,19H,9-10H2,(H,20,21,23)
InChIKeyIEEFDGQJRRBEJE-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.54
Rot. Bonds5

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

5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 135658314) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one
PubChem CID135658314
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N4O/c17-12-7-6-11(14(18)8-12)10-22-16(23)20-15(21-22)9-19-13-4-2-1-3-5-13/h1-8,19H,9-10H2,(H,20,21,23)
InChIKeyIEEFDGQJRRBEJE-UHFFFAOYSA-N
XLogP3.54
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one (CID 135658314) is 5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(CNc2ccccc2)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is IEEFDGQJRRBEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c17-12-7-6-11(14(18)8-12)10-22-16(23)20-15(21-22)9-19-13-4-2-1-3-5-13/h1-8,19H,9-10H2,(H,20,21,23).
What are the key properties of 5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one?
5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 349.22 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-2-[(2,4-dichlorophenyl)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).