6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one

C9H8Cl2N4OS — CID 676576

IUPAC6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one
SMILESNC1=C(S)N(c2ccc(Cl)cc2Cl)C(=O)NN1
InChIInChI=1S/C9H8Cl2N4OS/c10-4-1-2-6(5(11)3-4)15-8(17)7(12)13-14-9(15)16/h1-3,13,17H,12H2,(H,14,16)
InChIKeyFZEPGGKXKAXUTJ-UHFFFAOYSA-N
MW291.16 g/mol
LogP2.04
Rot. Bonds1

About 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one

6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one (PubChem CID 676576) has the molecular formula C9H8Cl2N4OS and a molecular weight of 291.16 g/mol. Its IUPAC name is 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one
PubChem CID676576
Molecular FormulaC9H8Cl2N4OS
Molecular Weight291.16 g/mol
Exact Mass289.98
IUPAC Name6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one
SMILESNC1=C(S)N(c2ccc(Cl)cc2Cl)C(=O)NN1
InChIInChI=1S/C9H8Cl2N4OS/c10-4-1-2-6(5(11)3-4)15-8(17)7(12)13-14-9(15)16/h1-3,13,17H,12H2,(H,14,16)
InChIKeyFZEPGGKXKAXUTJ-UHFFFAOYSA-N
XLogP2.04
TPSA70.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one?
The IUPAC name of 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one (CID 676576) is 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one.
What is the SMILES notation for 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one?
The canonical SMILES for 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one is NC1=C(S)N(c2ccc(Cl)cc2Cl)C(=O)NN1.
What is the InChIKey of 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one?
The InChIKey is FZEPGGKXKAXUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4OS/c10-4-1-2-6(5(11)3-4)15-8(17)7(12)13-14-9(15)16/h1-3,13,17H,12H2,(H,14,16).
What are the key properties of 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one?
6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one has a molecular weight of 291.16 g/mol, XLogP of 2.04, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2,4-dichlorophenyl)-5-sulfanyl-1,2-dihydro-1,2,4-triazin-3-one is sourced from PubChem (CID 676576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).