6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione

C8H14N4O3 — CID 60965118

IUPAC6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCOCCCCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H14N4O3/c1-15-5-3-2-4-9-6-7(13)10-8(14)12-11-6/h2-5H2,1H3,(H,9,11)(H2,10,12,13,14)
InChIKeyMFWIAEAXJWETTQ-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.70
Rot. Bonds6

About 6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione

6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 60965118) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID60965118
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Name6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCOCCCCNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H14N4O3/c1-15-5-3-2-4-9-6-7(13)10-8(14)12-11-6/h2-5H2,1H3,(H,9,11)(H2,10,12,13,14)
InChIKeyMFWIAEAXJWETTQ-UHFFFAOYSA-N
XLogP-0.70
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
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-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione (CID 60965118) is 6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione is COCCCCNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is MFWIAEAXJWETTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-15-5-3-2-4-9-6-7(13)10-8(14)12-11-6/h2-5H2,1H3,(H,9,11)(H2,10,12,13,14).
What are the key properties of 6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione?
6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 214.22 g/mol, XLogP of -0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxybutylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 60965118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).