6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one

C9H6ClN3OS — CID 2818538

IUPAC6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN3OS/c10-6-3-1-5(2-4-6)7-8(14)11-9(15)13-12-7/h1-4H,(H2,11,13,14,15)
InChIKeyWZQDZVLDLWWPCH-UHFFFAOYSA-N
MW239.69 g/mol
LogP2.15
Rot. Bonds1

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

6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 2818538) has the molecular formula C9H6ClN3OS and a molecular weight of 239.69 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID2818538
Molecular FormulaC9H6ClN3OS
Molecular Weight239.69 g/mol
Exact Mass238.99
IUPAC Name6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1-c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClN3OS/c10-6-3-1-5(2-4-6)7-8(14)11-9(15)13-12-7/h1-4H,(H2,11,13,14,15)
InChIKeyWZQDZVLDLWWPCH-UHFFFAOYSA-N
XLogP2.15
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.69
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Phenyl-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-5-one
CID 732514
3,4-Dihydro-6-(phenylmethyl)-3-thioxo-1,2,4-triazin-5(2H)-one
CID 659040
4-Amino-3-mercapto-6-phenyl-1,2,4-triazin-5(4H)-one
CID 4096251
6-(3,4-Dichloro-benzyl)-3-thioxo-3,4-dihydro-2H-[1,2,4]triazin-5-one
CID 2367273
6-(3,4-Difluorophenyl)-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one
CID 7063888
6-(4-methylphenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 7063879
6-(4-chlorobenzyl)-4-amino-3-mercapto-1,2,4-triazin-5(4H)-one
CID 10492168
6-(4-fluorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 12885495
6-[(4-chlorophenyl)methyl]-4-[(E)-(4-fluorophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 24203522
3-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773788
6-(5-chloro-2-iodophenyl)-2H-1,2,4-triazine-3,5-dione
CID 155808153
6-(2,5-dichlorophenyl)-2H-1,2,4-triazine-3,5-dione
CID 155815932

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 2818538) is 6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is WZQDZVLDLWWPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3OS/c10-6-3-1-5(2-4-6)7-8(14)11-9(15)13-12-7/h1-4H,(H2,11,13,14,15).
What are the key properties of 6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 239.69 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 2818538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).