4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione

C9H7ClN4O2 — CID 6612503

IUPAC4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4O2/c10-7-3-1-6(2-4-7)5-11-14-8(15)12-13-9(14)16/h1-5H,(H,12,15)(H,13,16)
InChIKeyIQIGLQWFVDTQLA-UHFFFAOYSA-N
MW238.63 g/mol
LogP0.40
Rot. Bonds2

About 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione

4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione (PubChem CID 6612503) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
PubChem CID6612503
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione
SMILESO=c1[nH][nH]c(=O)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN4O2/c10-7-3-1-6(2-4-7)5-11-14-8(15)12-13-9(14)16/h1-5H,(H,12,15)(H,13,16)
InChIKeyIQIGLQWFVDTQLA-UHFFFAOYSA-N
XLogP0.40
TPSA83.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione (CID 6612503) is 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione is O=c1[nH][nH]c(=O)n1N=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione?
The InChIKey is IQIGLQWFVDTQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c10-7-3-1-6(2-4-7)5-11-14-8(15)12-13-9(14)16/h1-5H,(H,12,15)(H,13,16).
What are the key properties of 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione?
4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione has a molecular weight of 238.63 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylideneamino]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 6612503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).