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

C8H11ClN4OS — CID 13103139

IUPAC4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C2(C)CC2Cl)c(=O)n1N
InChIInChI=1S/C8H11ClN4OS/c1-8(3-4(8)9)5-6(14)13(10)7(15-2)12-11-5/h4H,3,10H2,1-2H3
InChIKeyGOYFMVRFXBPFJR-UHFFFAOYSA-N
MW246.72 g/mol
LogP0.34
Rot. Bonds2

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

4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 13103139) has the molecular formula C8H11ClN4OS and a molecular weight of 246.72 g/mol. Its IUPAC name is 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID13103139
Molecular FormulaC8H11ClN4OS
Molecular Weight246.72 g/mol
Exact Mass246.03
IUPAC Name4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C2(C)CC2Cl)c(=O)n1N
InChIInChI=1S/C8H11ClN4OS/c1-8(3-4(8)9)5-6(14)13(10)7(15-2)12-11-5/h4H,3,10H2,1-2H3
InChIKeyGOYFMVRFXBPFJR-UHFFFAOYSA-N
XLogP0.34
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.72
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one (CID 13103139) is 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C2(C)CC2Cl)c(=O)n1N.
What is the InChIKey of 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is GOYFMVRFXBPFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4OS/c1-8(3-4(8)9)5-6(14)13(10)7(15-2)12-11-5/h4H,3,10H2,1-2H3.
What are the key properties of 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one?
4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 246.72 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(2-chloro-1-methylcyclopropyl)-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 13103139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).