6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one

C11H9ClN4O2S — CID 10469878

IUPAC6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one
SMILESNc1n[nH]c(=O)nc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4O2S/c12-7-3-1-6(2-4-7)8(17)5-19-10-9(13)15-16-11(18)14-10/h1-4H,5H2,(H2,13,15)(H,14,16,18)
InChIKeyJRUDMQHEFXJXTA-UHFFFAOYSA-N
MW296.74 g/mol
LogP1.38
Rot. Bonds4

About 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one

6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one (PubChem CID 10469878) has the molecular formula C11H9ClN4O2S and a molecular weight of 296.74 g/mol. Its IUPAC name is 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one
PubChem CID10469878
Molecular FormulaC11H9ClN4O2S
Molecular Weight296.74 g/mol
Exact Mass296.01
IUPAC Name6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one
SMILESNc1n[nH]c(=O)nc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClN4O2S/c12-7-3-1-6(2-4-7)8(17)5-19-10-9(13)15-16-11(18)14-10/h1-4H,5H2,(H2,13,15)(H,14,16,18)
InChIKeyJRUDMQHEFXJXTA-UHFFFAOYSA-N
XLogP1.38
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one (CID 10469878) is 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one is Nc1n[nH]c(=O)nc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one?
The InChIKey is JRUDMQHEFXJXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S/c12-7-3-1-6(2-4-7)8(17)5-19-10-9(13)15-16-11(18)14-10/h1-4H,5H2,(H2,13,15)(H,14,16,18).
What are the key properties of 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one?
6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one has a molecular weight of 296.74 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 10469878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).