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

C10H8ClN3O2S — CID 137175066

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C10H8ClN3O2S/c11-7-3-1-6(2-4-7)5-17-10-12-8(15)9(16)13-14-10/h1-4H,5H2,(H,13,16)(H,12,14,15)
InChIKeyYRBQQBOHRRJZEB-UHFFFAOYSA-N
MW269.71 g/mol
LogP1.40
Rot. Bonds3

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

3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione (PubChem CID 137175066) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
PubChem CID137175066
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C10H8ClN3O2S/c11-7-3-1-6(2-4-7)5-17-10-12-8(15)9(16)13-14-10/h1-4H,5H2,(H,13,16)(H,12,14,15)
InChIKeyYRBQQBOHRRJZEB-UHFFFAOYSA-N
XLogP1.40
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175100
3-[(3,4-Dichlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175104
3-[(4-Iodophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175105
3-(2-Phenylethylsulfanyl)-1,4-dihydro-1,2,4-triazine-5,6-dione
CID 137175089
4-amino-3-((4-chlorobenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 7196836
3-((4-chlorobenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135518094
3-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-6-hydroxy-1,2,4-triazin-5(4H)-one
CID 135634811

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione (CID 137175066) is 3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione is O=c1[nH]nc(SCc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The InChIKey is YRBQQBOHRRJZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O2S/c11-7-3-1-6(2-4-7)5-17-10-12-8(15)9(16)13-14-10/h1-4H,5H2,(H,13,16)(H,12,14,15).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione has a molecular weight of 269.71 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 137175066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).