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

C11H12ClN5O — CID 89327191

IUPAC4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
SMILESC/C(=N\n1c(C)n[nH]c1=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H12ClN5O/c1-6(9-5-8(12)3-4-10(9)13)16-17-7(2)14-15-11(17)18/h3-5H,13H2,1-2H3,(H,15,18)/b16-6+
InChIKeyOIQSJIRSBQJFGM-OMCISZLKSA-N
MW265.70 g/mol
LogP1.39
Rot. Bonds2

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

4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one (PubChem CID 89327191) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
PubChem CID89327191
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
SMILESC/C(=N\n1c(C)n[nH]c1=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H12ClN5O/c1-6(9-5-8(12)3-4-10(9)13)16-17-7(2)14-15-11(17)18/h3-5H,13H2,1-2H3,(H,15,18)/b16-6+
InChIKeyOIQSJIRSBQJFGM-OMCISZLKSA-N
XLogP1.39
TPSA89.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one (CID 89327191) is 4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one is C/C(=N\n1c(C)n[nH]c1=O)c1cc(Cl)ccc1N.
What is the InChIKey of 4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is OIQSJIRSBQJFGM-OMCISZLKSA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-6(9-5-8(12)3-4-10(9)13)16-17-7(2)14-15-11(17)18/h3-5H,13H2,1-2H3,(H,15,18)/b16-6+.
What are the key properties of 4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one?
4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 265.70 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 89327191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).