4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one

C10H8Cl2N4OS — CID 34909015

IUPAC4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESNn1c(SCc2ccc(Cl)c(Cl)c2)nncc1=O
InChIInChI=1S/C10H8Cl2N4OS/c11-7-2-1-6(3-8(7)12)5-18-10-15-14-4-9(17)16(10)13/h1-4H,5,13H2
InChIKeyJDOYFDUONFYIFY-UHFFFAOYSA-N
MW303.17 g/mol
LogP1.95
Rot. Bonds3

About 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one

4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one (PubChem CID 34909015) has the molecular formula C10H8Cl2N4OS and a molecular weight of 303.17 g/mol. Its IUPAC name is 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
PubChem CID34909015
Molecular FormulaC10H8Cl2N4OS
Molecular Weight303.17 g/mol
Exact Mass301.98
IUPAC Name4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one
SMILESNn1c(SCc2ccc(Cl)c(Cl)c2)nncc1=O
InChIInChI=1S/C10H8Cl2N4OS/c11-7-2-1-6(3-8(7)12)5-18-10-15-14-4-9(17)16(10)13/h1-4H,5,13H2
InChIKeyJDOYFDUONFYIFY-UHFFFAOYSA-N
XLogP1.95
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one (CID 34909015) is 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one is Nn1c(SCc2ccc(Cl)c(Cl)c2)nncc1=O.
What is the InChIKey of 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
The InChIKey is JDOYFDUONFYIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N4OS/c11-7-2-1-6(3-8(7)12)5-18-10-15-14-4-9(17)16(10)13/h1-4H,5,13H2.
What are the key properties of 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one?
4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one has a molecular weight of 303.17 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 34909015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).