2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one

C9H6ClN3OS — CID 139690413

IUPAC2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one
SMILESO=c1[nH]c(=S)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN3OS/c10-6-1-3-7(4-2-6)13-9(14)12-8(15)5-11-13/h1-5H,(H,12,14,15)
InChIKeyMDFVMGJHEZZPPN-UHFFFAOYSA-N
MW239.69 g/mol
LogP1.94
Rot. Bonds1

About 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one

2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one (PubChem CID 139690413) has the molecular formula C9H6ClN3OS and a molecular weight of 239.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one
PubChem CID139690413
Molecular FormulaC9H6ClN3OS
Molecular Weight239.69 g/mol
Exact Mass238.99
IUPAC Name2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one
SMILESO=c1[nH]c(=S)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN3OS/c10-6-1-3-7(4-2-6)13-9(14)12-8(15)5-11-13/h1-5H,(H,12,14,15)
InChIKeyMDFVMGJHEZZPPN-UHFFFAOYSA-N
XLogP1.94
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one (CID 139690413) is 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one is O=c1[nH]c(=S)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one?
The InChIKey is MDFVMGJHEZZPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3OS/c10-6-1-3-7(4-2-6)13-9(14)12-8(15)5-11-13/h1-5H,(H,12,14,15).
What are the key properties of 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one?
2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one has a molecular weight of 239.69 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazin-3-one is sourced from PubChem (CID 139690413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).