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

C11H9ClN4O2S — CID 15421349

IUPAC4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(CC(=O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H9ClN4O2S/c12-7-3-1-6(2-4-7)9(17)5-8-10(18)16(13)11(19)15-14-8/h1-4H,5,13H2,(H,15,19)
InChIKeyULDXRUORHBFAIX-UHFFFAOYSA-N
MW296.74 g/mol
LogP1.09
Rot. Bonds3

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

4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 15421349) has the molecular formula C11H9ClN4O2S and a molecular weight of 296.74 g/mol. Its IUPAC name is 4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID15421349
Molecular FormulaC11H9ClN4O2S
Molecular Weight296.74 g/mol
Exact Mass296.01
IUPAC Name4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNn1c(=S)[nH]nc(CC(=O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C11H9ClN4O2S/c12-7-3-1-6(2-4-7)9(17)5-8-10(18)16(13)11(19)15-14-8/h1-4H,5,13H2,(H,15,19)
InChIKeyULDXRUORHBFAIX-UHFFFAOYSA-N
XLogP1.09
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 15421349) is 4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nn1c(=S)[nH]nc(CC(=O)c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is ULDXRUORHBFAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2S/c12-7-3-1-6(2-4-7)9(17)5-8-10(18)16(13)11(19)15-14-8/h1-4H,5,13H2,(H,15,19).
What are the key properties of 4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 296.74 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-(4-chlorophenyl)-2-oxoethyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 15421349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).