1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one

C8H9Cl2N5O — CID 63003258

IUPAC1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(Cl)nc(Cl)n2)CCN1
InChIInChI=1S/C8H9Cl2N5O/c9-6-12-7(10)14-8(13-6)15-3-1-5(16)11-2-4-15/h1-4H2,(H,11,16)
InChIKeyKQBSOYQKWHLESD-UHFFFAOYSA-N
MW262.10 g/mol
LogP0.50
Rot. Bonds1

About 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one

1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one (PubChem CID 63003258) has the molecular formula C8H9Cl2N5O and a molecular weight of 262.10 g/mol. Its IUPAC name is 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
PubChem CID63003258
Molecular FormulaC8H9Cl2N5O
Molecular Weight262.10 g/mol
Exact Mass261.02
IUPAC Name1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(Cl)nc(Cl)n2)CCN1
InChIInChI=1S/C8H9Cl2N5O/c9-6-12-7(10)14-8(13-6)15-3-1-5(16)11-2-4-15/h1-4H2,(H,11,16)
InChIKeyKQBSOYQKWHLESD-UHFFFAOYSA-N
XLogP0.50
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.10
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one (CID 63003258) is 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one is O=C1CCN(c2nc(Cl)nc(Cl)n2)CCN1.
What is the InChIKey of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
The InChIKey is KQBSOYQKWHLESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N5O/c9-6-12-7(10)14-8(13-6)15-3-1-5(16)11-2-4-15/h1-4H2,(H,11,16).
What are the key properties of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one?
1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one has a molecular weight of 262.10 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dichloro-1,3,5-triazin-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 63003258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).