2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one

C4H4IN3OS — CID 154939671

IUPAC2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESCc1nn(I)c(=S)[nH]c1=O
InChIInChI=1S/C4H4IN3OS/c1-2-3(9)6-4(10)8(5)7-2/h1H3,(H,6,9,10)
InChIKeyPYCIIJZLZVWRQE-UHFFFAOYSA-N
MW269.07 g/mol
LogP0.81
Rot. Bonds

About 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one

2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one (PubChem CID 154939671) has the molecular formula C4H4IN3OS and a molecular weight of 269.07 g/mol. Its IUPAC name is 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one.

Molecular Properties

Compound Name2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one
PubChem CID154939671
Molecular FormulaC4H4IN3OS
Molecular Weight269.07 g/mol
Exact Mass268.91
IUPAC Name2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one
SMILESCc1nn(I)c(=S)[nH]c1=O
InChIInChI=1S/C4H4IN3OS/c1-2-3(9)6-4(10)8(5)7-2/h1H3,(H,6,9,10)
InChIKeyPYCIIJZLZVWRQE-UHFFFAOYSA-N
XLogP0.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.07
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one?
The IUPAC name of 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one (CID 154939671) is 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one.
What is the SMILES notation for 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one?
The canonical SMILES for 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one is Cc1nn(I)c(=S)[nH]c1=O.
What is the InChIKey of 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one?
The InChIKey is PYCIIJZLZVWRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4IN3OS/c1-2-3(9)6-4(10)8(5)7-2/h1H3,(H,6,9,10).
What are the key properties of 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one?
2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one has a molecular weight of 269.07 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methyl-3-sulfanylidene-1,2,4-triazin-5-one is sourced from PubChem (CID 154939671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).