3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione

C10H7Cl2N3O2S — CID 137175104

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C10H7Cl2N3O2S/c11-6-2-1-5(3-7(6)12)4-18-10-13-8(16)9(17)14-15-10/h1-3H,4H2,(H,14,17)(H,13,15,16)
InChIKeyFTHVOQLASVBHOL-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.06
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione

3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione (PubChem CID 137175104) has the molecular formula C10H7Cl2N3O2S and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
PubChem CID137175104
Molecular FormulaC10H7Cl2N3O2S
Molecular Weight304.16 g/mol
Exact Mass302.96
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C10H7Cl2N3O2S/c11-6-2-1-5(3-7(6)12)4-18-10-13-8(16)9(17)14-15-10/h1-3H,4H2,(H,14,17)(H,13,15,16)
InChIKeyFTHVOQLASVBHOL-UHFFFAOYSA-N
XLogP2.06
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione (CID 137175104) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione is O=c1[nH]nc(SCc2ccc(Cl)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The InChIKey is FTHVOQLASVBHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N3O2S/c11-6-2-1-5(3-7(6)12)4-18-10-13-8(16)9(17)14-15-10/h1-3H,4H2,(H,14,17)(H,13,15,16).
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione has a molecular weight of 304.16 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 137175104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).