1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate

C3H2Cl3N3O4 — CID 159023609

IUPAC1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate
SMILESO.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
InChIInChI=1S/C3Cl3N3O3.H2O/c4-7-1(10)8(5)3(12)9(6)2(7)11;/h;1H2
InChIKeyJTZYMDLJYGQGAL-UHFFFAOYSA-N
MW250.42 g/mol
LogP-1.65
Rot. Bonds

About 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate

1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate (PubChem CID 159023609) has the molecular formula C3H2Cl3N3O4 and a molecular weight of 250.42 g/mol. Its IUPAC name is 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate.

Molecular Properties

Compound Name1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate
PubChem CID159023609
Molecular FormulaC3H2Cl3N3O4
Molecular Weight250.42 g/mol
Exact Mass248.91
IUPAC Name1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate
SMILESO.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
InChIInChI=1S/C3Cl3N3O3.H2O/c4-7-1(10)8(5)3(12)9(6)2(7)11;/h;1H2
InChIKeyJTZYMDLJYGQGAL-UHFFFAOYSA-N
XLogP-1.65
TPSA97.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.42
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate?
The IUPAC name of 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate (CID 159023609) is 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate.
What is the SMILES notation for 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate?
The canonical SMILES for 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate is O.O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl.
What is the InChIKey of 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate?
The InChIKey is JTZYMDLJYGQGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3Cl3N3O3.H2O/c4-7-1(10)8(5)3(12)9(6)2(7)11;/h;1H2.
What are the key properties of 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate?
1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate has a molecular weight of 250.42 g/mol, XLogP of -1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trichloro-1,3,5-triazinane-2,4,6-trione;hydrate is sourced from PubChem (CID 159023609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).