6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C7H9Cl2N3OS — CID 88612867

IUPAC6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(c1n[nH]c(=S)[nH]c1=O)C(Cl)Cl
InChIInChI=1S/C7H9Cl2N3OS/c1-7(2,5(8)9)3-4(13)10-6(14)12-11-3/h5H,1-2H3,(H2,10,12,13,14)
InChIKeyMKPAFKLRJWSCQX-UHFFFAOYSA-N
MW254.14 g/mol
LogP1.91
Rot. Bonds2

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

6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 88612867) has the molecular formula C7H9Cl2N3OS and a molecular weight of 254.14 g/mol. Its IUPAC name is 6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID88612867
Molecular FormulaC7H9Cl2N3OS
Molecular Weight254.14 g/mol
Exact Mass252.98
IUPAC Name6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(c1n[nH]c(=S)[nH]c1=O)C(Cl)Cl
InChIInChI=1S/C7H9Cl2N3OS/c1-7(2,5(8)9)3-4(13)10-6(14)12-11-3/h5H,1-2H3,(H2,10,12,13,14)
InChIKeyMKPAFKLRJWSCQX-UHFFFAOYSA-N
XLogP1.91
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 88612867) is 6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(c1n[nH]c(=S)[nH]c1=O)C(Cl)Cl.
What is the InChIKey of 6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is MKPAFKLRJWSCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl2N3OS/c1-7(2,5(8)9)3-4(13)10-6(14)12-11-3/h5H,1-2H3,(H2,10,12,13,14).
What are the key properties of 6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 254.14 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 88612867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).