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

C16H14Cl2N4O — CID 135658218

IUPAC5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccc(Cl)cc2)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C16H14Cl2N4O/c17-12-4-6-14(7-5-12)19-9-15-20-16(23)22(21-15)10-11-2-1-3-13(18)8-11/h1-8,19H,9-10H2,(H,20,21,23)
InChIKeyXQNHSRRMDXHFPT-UHFFFAOYSA-N
MW349.22 g/mol
LogP3.54
Rot. Bonds5

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

5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one (PubChem CID 135658218) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one
PubChem CID135658218
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c(CNc2ccc(Cl)cc2)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C16H14Cl2N4O/c17-12-4-6-14(7-5-12)19-9-15-20-16(23)22(21-15)10-11-2-1-3-13(18)8-11/h1-8,19H,9-10H2,(H,20,21,23)
InChIKeyXQNHSRRMDXHFPT-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-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one (CID 135658218) is 5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one is O=c1[nH]c(CNc2ccc(Cl)cc2)nn1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is XQNHSRRMDXHFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c17-12-4-6-14(7-5-12)19-9-15-20-16(23)22(21-15)10-11-2-1-3-13(18)8-11/h1-8,19H,9-10H2,(H,20,21,23).
What are the key properties of 5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one?
5-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)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-[(4-chloroanilino)methyl]-2-[(3-chlorophenyl)methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135658218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).