6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C10H7Cl2N3OS — CID 2367273

IUPAC6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2N3OS/c11-6-2-1-5(3-7(6)12)4-8-9(16)13-10(17)15-14-8/h1-3H,4H2,(H2,13,15,16,17)
InChIKeyZIRHQXZFHDVTDF-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.73
Rot. Bonds2

About 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 2367273) has the molecular formula C10H7Cl2N3OS and a molecular weight of 288.16 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID2367273
Molecular FormulaC10H7Cl2N3OS
Molecular Weight288.16 g/mol
Exact Mass286.97
IUPAC Name6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(=S)[nH]nc1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2N3OS/c11-6-2-1-5(3-7(6)12)4-8-9(16)13-10(17)15-14-8/h1-3H,4H2,(H2,13,15,16,17)
InChIKeyZIRHQXZFHDVTDF-UHFFFAOYSA-N
XLogP2.73
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.73
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-(2,3-Dichlorophenyl)-1,2,4-triazine-3,5(2H,4H)-dione
CID 53978664
6-(4-Chlorophenyl)-3-thioxo-3,4-dihydro-1,2,4-tri-azin-5(2h)-one
CID 2818538
6-(4-chlorobenzyl)-4-amino-3-mercapto-1,2,4-triazin-5(4H)-one
CID 10492168
5-[(3,4-Dichlorophenyl)methyl]imidazole-2,4-dione
CID 76132698
6-(4-chlorobenzyl)-3-sulfanyl-1,2,4-triazin-5(4H)-one
CID 11470792
4-amino-6-(4-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 7060853
4-amino-6-(3-chlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 21422734
6-(2,3-dichlorophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 53858285
1-Amino-1-[2-(3,4-dichlorophenyl)acetyl]thiourea
CID 141735658
4-[(3,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4427076
6-[(2,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5473359
4-[(Z)-(3,4-dichlorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6107551

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 2367273) is 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=c1[nH]c(=S)[nH]nc1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is ZIRHQXZFHDVTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3OS/c11-6-2-1-5(3-7(6)12)4-8-9(16)13-10(17)15-14-8/h1-3H,4H2,(H2,13,15,16,17).
What are the key properties of 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 288.16 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 2367273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).