4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione

C8H7N3O2S — CID 57087612

IUPAC4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione
SMILESCn1c(-c2cccs2)n[nH]c(=O)c1=O
InChIInChI=1S/C8H7N3O2S/c1-11-6(5-3-2-4-14-5)9-10-7(12)8(11)13/h2-4H,1H3,(H,10,12)
InChIKeyIHYUVEQVVSQWAB-UHFFFAOYSA-N
MW209.23 g/mol
LogP0.20
Rot. Bonds1

About 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione

4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione (PubChem CID 57087612) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione
PubChem CID57087612
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione
SMILESCn1c(-c2cccs2)n[nH]c(=O)c1=O
InChIInChI=1S/C8H7N3O2S/c1-11-6(5-3-2-4-14-5)9-10-7(12)8(11)13/h2-4H,1H3,(H,10,12)
InChIKeyIHYUVEQVVSQWAB-UHFFFAOYSA-N
XLogP0.20
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-(2-thienyl)-
CID 3088280
4-Propyl-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 2824789
2-oxo-2-piperidin-1-yl-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 5333310
2,4-Dimethyl-6-(thiophen-2-ylmethylamino)-1,2,4-triazine-3,5-dione
CID 25560100
4-(2-methylpropyl)-3-thiophen-2-yl-1H-1,2,4-triazol-5-one
CID 58011726
4-thiophen-2-yl-6,7,9,9a-tetrahydro-2H-[1,4]thiazino[4,3-d][1,2,4]triazin-1-one
CID 66965989
3-(5-methylthiophen-2-yl)-4,6-dihydro-1H-1,2,4-triazin-5-one
CID 142196526
2-[4-(2-azidoacetyl)piperazin-1-yl]-N-(thiophene-2-carboximidoyl)acetamide
CID 173494160
2-oxo-2-piperidin-1-yl-N-(thiophen-2-ylmethylideneamino)acetamide
CID 2244360
2-oxo-2-piperidin-1-yl-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5653510
2-[3-sulfanyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-4-yl]acetamide
CID 16227823
2-oxo-N-propan-2-yl-2-[2-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]hydrazinyl]acetamide
CID 17558702

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione (CID 57087612) is 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione is Cn1c(-c2cccs2)n[nH]c(=O)c1=O.
What is the InChIKey of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is IHYUVEQVVSQWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c1-11-6(5-3-2-4-14-5)9-10-7(12)8(11)13/h2-4H,1H3,(H,10,12).
What are the key properties of 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione?
4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 209.23 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-thiophen-2-yl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 57087612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).