3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one

C11H21N5O — CID 136780078

IUPAC3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one
SMILESCCN(CC)CCCCNc1nncc(=O)[nH]1
InChIInChI=1S/C11H21N5O/c1-3-16(4-2)8-6-5-7-12-11-14-10(17)9-13-15-11/h9H,3-8H2,1-2H3,(H2,12,14,15,17)
InChIKeyYUASAOCTUXKNNQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.70
Rot. Bonds8

About 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one

3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one (PubChem CID 136780078) has the molecular formula C11H21N5O and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one
PubChem CID136780078
Molecular FormulaC11H21N5O
Molecular Weight239.32 g/mol
Exact Mass239.17
IUPAC Name3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one
SMILESCCN(CC)CCCCNc1nncc(=O)[nH]1
InChIInChI=1S/C11H21N5O/c1-3-16(4-2)8-6-5-7-12-11-14-10(17)9-13-15-11/h9H,3-8H2,1-2H3,(H2,12,14,15,17)
InChIKeyYUASAOCTUXKNNQ-UHFFFAOYSA-N
XLogP0.70
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one (CID 136780078) is 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one is CCN(CC)CCCCNc1nncc(=O)[nH]1.
What is the InChIKey of 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one?
The InChIKey is YUASAOCTUXKNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O/c1-3-16(4-2)8-6-5-7-12-11-14-10(17)9-13-15-11/h9H,3-8H2,1-2H3,(H2,12,14,15,17).
What are the key properties of 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one?
3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one has a molecular weight of 239.32 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)butylamino]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136780078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).