4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C7H9ClN4OS — CID 13103138

IUPAC4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC1(c2n[nH]c(=S)n(N)c2=O)CC1Cl
InChIInChI=1S/C7H9ClN4OS/c1-7(2-3(7)8)4-5(13)12(9)6(14)11-10-4/h3H,2,9H2,1H3,(H,11,14)
InChIKeyDZXFXDIDFQOIGB-UHFFFAOYSA-N
MW232.70 g/mol
LogP0.28
Rot. Bonds1

About 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 13103138) has the molecular formula C7H9ClN4OS and a molecular weight of 232.70 g/mol. Its IUPAC name is 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID13103138
Molecular FormulaC7H9ClN4OS
Molecular Weight232.70 g/mol
Exact Mass232.02
IUPAC Name4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCC1(c2n[nH]c(=S)n(N)c2=O)CC1Cl
InChIInChI=1S/C7H9ClN4OS/c1-7(2-3(7)8)4-5(13)12(9)6(14)11-10-4/h3H,2,9H2,1H3,(H,11,14)
InChIKeyDZXFXDIDFQOIGB-UHFFFAOYSA-N
XLogP0.28
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.70
LogP ≤ 50.28
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-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 13103138) is 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is CC1(c2n[nH]c(=S)n(N)c2=O)CC1Cl.
What is the InChIKey of 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is DZXFXDIDFQOIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4OS/c1-7(2-3(7)8)4-5(13)12(9)6(14)11-10-4/h3H,2,9H2,1H3,(H,11,14).
What are the key properties of 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 232.70 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 13103138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).