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

C8H14N4O2 — CID 43410688

IUPAC6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCCC(CC)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H14N4O2/c1-3-5(4-2)9-6-7(13)10-8(14)12-11-6/h5H,3-4H2,1-2H3,(H,9,11)(H2,10,12,13,14)
InChIKeyHLZXELICJDDESX-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.06
Rot. Bonds4

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

6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 43410688) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID43410688
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione
SMILESCCC(CC)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H14N4O2/c1-3-5(4-2)9-6-7(13)10-8(14)12-11-6/h5H,3-4H2,1-2H3,(H,9,11)(H2,10,12,13,14)
InChIKeyHLZXELICJDDESX-UHFFFAOYSA-N
XLogP0.06
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione (CID 43410688) is 6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione is CCC(CC)Nc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is HLZXELICJDDESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-3-5(4-2)9-6-7(13)10-8(14)12-11-6/h5H,3-4H2,1-2H3,(H,9,11)(H2,10,12,13,14).
What are the key properties of 6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione?
6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 198.23 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pentan-3-ylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 43410688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).