3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C10H8N4O5S2 — CID 107786108

IUPAC3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2nc(=O)c(=O)[nH]n2C)s1
InChIInChI=1S/C10H8N4O5S2/c1-4(15)6-3-5(14(18)19)9(20-6)21-10-11-7(16)8(17)12-13(10)2/h3H,1-2H3,(H,12,17)
InChIKeyYCHFFOUASVUBOR-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.79
Rot. Bonds4

About 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786108) has the molecular formula C10H8N4O5S2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786108
Molecular FormulaC10H8N4O5S2
Molecular Weight328.33 g/mol
Exact Mass327.99
IUPAC Name3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2nc(=O)c(=O)[nH]n2C)s1
InChIInChI=1S/C10H8N4O5S2/c1-4(15)6-3-5(14(18)19)9(20-6)21-10-11-7(16)8(17)12-13(10)2/h3H,1-2H3,(H,12,17)
InChIKeyYCHFFOUASVUBOR-UHFFFAOYSA-N
XLogP0.79
TPSA127.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 113431735
1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623231
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 103525445
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786190
1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 112623238
3-[(3-amino-4-nitrophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786714
3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786185
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 112623515
2-amino-3-methyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107785713
4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107782719
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786108) is 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CC(=O)c1cc([N+](=O)[O-])c(Sc2nc(=O)c(=O)[nH]n2C)s1.
What is the InChIKey of 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is YCHFFOUASVUBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O5S2/c1-4(15)6-3-5(14(18)19)9(20-6)21-10-11-7(16)8(17)12-13(10)2/h3H,1-2H3,(H,12,17).
What are the key properties of 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 328.33 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).