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

C8H9Cl2N5O — CID 81036173

IUPAC4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one
SMILESO=C1CN(c2nc(Cl)nnc2Cl)CCCN1
InChIInChI=1S/C8H9Cl2N5O/c9-6-7(12-8(10)14-13-6)15-3-1-2-11-5(16)4-15/h1-4H2,(H,11,16)
InChIKeyPIYSAOMEQPQQEO-UHFFFAOYSA-N
MW262.10 g/mol
LogP0.50
Rot. Bonds1

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

4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one (PubChem CID 81036173) has the molecular formula C8H9Cl2N5O and a molecular weight of 262.10 g/mol. Its IUPAC name is 4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one
PubChem CID81036173
Molecular FormulaC8H9Cl2N5O
Molecular Weight262.10 g/mol
Exact Mass261.02
IUPAC Name4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one
SMILESO=C1CN(c2nc(Cl)nnc2Cl)CCCN1
InChIInChI=1S/C8H9Cl2N5O/c9-6-7(12-8(10)14-13-6)15-3-1-2-11-5(16)4-15/h1-4H2,(H,11,16)
InChIKeyPIYSAOMEQPQQEO-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 4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one (CID 81036173) is 4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one is O=C1CN(c2nc(Cl)nnc2Cl)CCCN1.
What is the InChIKey of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one?
The InChIKey is PIYSAOMEQPQQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N5O/c9-6-7(12-8(10)14-13-6)15-3-1-2-11-5(16)4-15/h1-4H2,(H,11,16).
What are the key properties of 4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one?
4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-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 4-(3,6-dichloro-1,2,4-triazin-5-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 81036173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).