6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one

C17H24N4O2 — CID 136779629

IUPAC6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCCCCOCCCNc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H24N4O2/c1-2-3-11-23-12-7-10-18-17-19-16(22)15(20-21-17)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H2,18,19,21,22)
InChIKeyYZDCPQVCTXPQKX-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.37
Rot. Bonds10

About 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one

6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one (PubChem CID 136779629) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one
PubChem CID136779629
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one
SMILESCCCCOCCCNc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H24N4O2/c1-2-3-11-23-12-7-10-18-17-19-16(22)15(20-21-17)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H2,18,19,21,22)
InChIKeyYZDCPQVCTXPQKX-UHFFFAOYSA-N
XLogP2.37
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.37
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 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one (CID 136779629) is 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one is CCCCOCCCNc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is YZDCPQVCTXPQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-3-11-23-12-7-10-18-17-19-16(22)15(20-21-17)13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H2,18,19,21,22).
What are the key properties of 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one?
6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 316.40 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(3-butoxypropylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).