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

C7H10Cl2N4OS — CID 14749010

IUPAC4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(c1n[nH]c(=S)n(N)c1=O)C(Cl)Cl
InChIInChI=1S/C7H10Cl2N4OS/c1-7(2,5(8)9)3-4(14)13(10)6(15)12-11-3/h5H,10H2,1-2H3,(H,12,15)
InChIKeyAKZNMFSLHPHXDR-UHFFFAOYSA-N
MW269.16 g/mol
LogP1.10
Rot. Bonds2

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

4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 14749010) has the molecular formula C7H10Cl2N4OS and a molecular weight of 269.16 g/mol. Its IUPAC name is 4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID14749010
Molecular FormulaC7H10Cl2N4OS
Molecular Weight269.16 g/mol
Exact Mass268.00
IUPAC Name4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC(C)(c1n[nH]c(=S)n(N)c1=O)C(Cl)Cl
InChIInChI=1S/C7H10Cl2N4OS/c1-7(2,5(8)9)3-4(14)13(10)6(15)12-11-3/h5H,10H2,1-2H3,(H,12,15)
InChIKeyAKZNMFSLHPHXDR-UHFFFAOYSA-N
XLogP1.10
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 14749010) is 4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC(C)(c1n[nH]c(=S)n(N)c1=O)C(Cl)Cl.
What is the InChIKey of 4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is AKZNMFSLHPHXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2N4OS/c1-7(2,5(8)9)3-4(14)13(10)6(15)12-11-3/h5H,10H2,1-2H3,(H,12,15).
What are the key properties of 4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 269.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(1,1-dichloro-2-methylpropan-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 14749010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).