6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione

C8H12N4O3 — CID 79479317

IUPAC6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCC2(CO)CC2)c(=O)[nH]1
InChIInChI=1S/C8H12N4O3/c13-4-8(1-2-8)3-9-5-6(14)10-7(15)12-11-5/h13H,1-4H2,(H,9,11)(H2,10,12,14,15)
InChIKeyDQLKBXWVGREFSS-UHFFFAOYSA-N
MW212.21 g/mol
LogP-1.36
Rot. Bonds4

About 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione

6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 79479317) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID79479317
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCC2(CO)CC2)c(=O)[nH]1
InChIInChI=1S/C8H12N4O3/c13-4-8(1-2-8)3-9-5-6(14)10-7(15)12-11-5/h13H,1-4H2,(H,9,11)(H2,10,12,14,15)
InChIKeyDQLKBXWVGREFSS-UHFFFAOYSA-N
XLogP-1.36
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione (CID 79479317) is 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCC2(CO)CC2)c(=O)[nH]1.
What is the InChIKey of 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is DQLKBXWVGREFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c13-4-8(1-2-8)3-9-5-6(14)10-7(15)12-11-5/h13H,1-4H2,(H,9,11)(H2,10,12,14,15).
What are the key properties of 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione?
6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 212.21 g/mol, XLogP of -1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 79479317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).