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

C8H8N4O2S — CID 43410673

IUPAC6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCc2cccs2)c(=O)[nH]1
InChIInChI=1S/C8H8N4O2S/c13-7-6(11-12-8(14)10-7)9-4-5-2-1-3-15-5/h1-3H,4H2,(H,9,11)(H2,10,12,13,14)
InChIKeyTTXHMLABYONOBP-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.13
Rot. Bonds3

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

6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 43410673) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID43410673
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCc2cccs2)c(=O)[nH]1
InChIInChI=1S/C8H8N4O2S/c13-7-6(11-12-8(14)10-7)9-4-5-2-1-3-15-5/h1-3H,4H2,(H,9,11)(H2,10,12,13,14)
InChIKeyTTXHMLABYONOBP-UHFFFAOYSA-N
XLogP0.13
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione (CID 43410673) is 6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCc2cccs2)c(=O)[nH]1.
What is the InChIKey of 6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is TTXHMLABYONOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c13-7-6(11-12-8(14)10-7)9-4-5-2-1-3-15-5/h1-3H,4H2,(H,9,11)(H2,10,12,13,14).
What are the key properties of 6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 224.25 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 43410673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).