5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione

C9H6Cl2N4S — CID 23412130

IUPAC5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(Nc2cc(Cl)cc(Cl)c2)cn[nH]1
InChIInChI=1S/C9H6Cl2N4S/c10-5-1-6(11)3-7(2-5)13-8-4-12-15-9(16)14-8/h1-4H,(H2,13,14,15,16)
InChIKeyJASMNEXOWHNXNA-UHFFFAOYSA-N
MW273.15 g/mol
LogP3.58
Rot. Bonds2

About 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione

5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione (PubChem CID 23412130) has the molecular formula C9H6Cl2N4S and a molecular weight of 273.15 g/mol. Its IUPAC name is 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione
PubChem CID23412130
Molecular FormulaC9H6Cl2N4S
Molecular Weight273.15 g/mol
Exact Mass271.97
IUPAC Name5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(Nc2cc(Cl)cc(Cl)c2)cn[nH]1
InChIInChI=1S/C9H6Cl2N4S/c10-5-1-6(11)3-7(2-5)13-8-4-12-15-9(16)14-8/h1-4H,(H2,13,14,15,16)
InChIKeyJASMNEXOWHNXNA-UHFFFAOYSA-N
XLogP3.58
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.15
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione (CID 23412130) is 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione is S=c1nc(Nc2cc(Cl)cc(Cl)c2)cn[nH]1.
What is the InChIKey of 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione?
The InChIKey is JASMNEXOWHNXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4S/c10-5-1-6(11)3-7(2-5)13-8-4-12-15-9(16)14-8/h1-4H,(H2,13,14,15,16).
What are the key properties of 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione?
5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione has a molecular weight of 273.15 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloroanilino)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).