4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C8H6N4O4S — CID 134123340

IUPAC4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCn1c(=S)[nH]nc(-c2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C8H6N4O4S/c1-11-7(13)6(9-10-8(11)17)4-2-3-5(16-4)12(14)15/h2-3H,1H3,(H,10,17)
InChIKeyWUAPZXCFVRXGMT-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.01
Rot. Bonds2

About 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 134123340) has the molecular formula C8H6N4O4S and a molecular weight of 254.23 g/mol. Its IUPAC name is 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID134123340
Molecular FormulaC8H6N4O4S
Molecular Weight254.23 g/mol
Exact Mass254.01
IUPAC Name4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCn1c(=S)[nH]nc(-c2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C8H6N4O4S/c1-11-7(13)6(9-10-8(11)17)4-2-3-5(16-4)12(14)15/h2-3H,1H3,(H,10,17)
InChIKeyWUAPZXCFVRXGMT-UHFFFAOYSA-N
XLogP1.01
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 134123340) is 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is Cn1c(=S)[nH]nc(-c2ccc([N+](=O)[O-])o2)c1=O.
What is the InChIKey of 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is WUAPZXCFVRXGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4S/c1-11-7(13)6(9-10-8(11)17)4-2-3-5(16-4)12(14)15/h2-3H,1H3,(H,10,17).
What are the key properties of 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 254.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 134123340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).