6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione

C9H16N4O3 — CID 103705310

IUPAC6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
SMILESCC(C)(CCO)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O3/c1-9(2,3-4-14)5-10-6-7(15)11-8(16)13-12-6/h14H,3-5H2,1-2H3,(H,10,12)(H2,11,13,15,16)
InChIKeyPXXVVDGAHFKGDN-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.72
Rot. Bonds5

About 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione

6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 103705310) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
PubChem CID103705310
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC Name6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione
SMILESCC(C)(CCO)CNc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O3/c1-9(2,3-4-14)5-10-6-7(15)11-8(16)13-12-6/h14H,3-5H2,1-2H3,(H,10,12)(H2,11,13,15,16)
InChIKeyPXXVVDGAHFKGDN-UHFFFAOYSA-N
XLogP-0.72
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione (CID 103705310) is 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione is CC(C)(CCO)CNc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is PXXVVDGAHFKGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c1-9(2,3-4-14)5-10-6-7(15)11-8(16)13-12-6/h14H,3-5H2,1-2H3,(H,10,12)(H2,11,13,15,16).
What are the key properties of 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione?
6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 228.25 g/mol, XLogP of -0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-hydroxy-2,2-dimethylbutyl)amino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 103705310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).