6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione

C11H12N4O2S — CID 61208376

IUPAC6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCc2cc3c(s2)CCC3)c(=O)[nH]1
InChIInChI=1S/C11H12N4O2S/c16-10-9(14-15-11(17)13-10)12-5-7-4-6-2-1-3-8(6)18-7/h4H,1-3,5H2,(H,12,14)(H2,13,15,16,17)
InChIKeyKBVKGTBSZYYSQL-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.62
Rot. Bonds3

About 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione

6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 61208376) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID61208376
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCc2cc3c(s2)CCC3)c(=O)[nH]1
InChIInChI=1S/C11H12N4O2S/c16-10-9(14-15-11(17)13-10)12-5-7-4-6-2-1-3-8(6)18-7/h4H,1-3,5H2,(H,12,14)(H2,13,15,16,17)
InChIKeyKBVKGTBSZYYSQL-UHFFFAOYSA-N
XLogP0.62
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione (CID 61208376) is 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCc2cc3c(s2)CCC3)c(=O)[nH]1.
What is the InChIKey of 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is KBVKGTBSZYYSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c16-10-9(14-15-11(17)13-10)12-5-7-4-6-2-1-3-8(6)18-7/h4H,1-3,5H2,(H,12,14)(H2,13,15,16,17).
What are the key properties of 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione?
6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 264.31 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 61208376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).