1-(3-chlorophenyl)-1,2,4-triazinane-3-thione

C9H10ClN3S — CID 15056559

IUPAC1-(3-chlorophenyl)-1,2,4-triazinane-3-thione
SMILESS=C1NCCN(c2cccc(Cl)c2)N1
InChIInChI=1S/C9H10ClN3S/c10-7-2-1-3-8(6-7)13-5-4-11-9(14)12-13/h1-3,6H,4-5H2,(H2,11,12,14)
InChIKeyWWEPUUWCMOXFAE-UHFFFAOYSA-N
MW227.72 g/mol
LogP1.54
Rot. Bonds1

About 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione

1-(3-chlorophenyl)-1,2,4-triazinane-3-thione (PubChem CID 15056559) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-1,2,4-triazinane-3-thione
PubChem CID15056559
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name1-(3-chlorophenyl)-1,2,4-triazinane-3-thione
SMILESS=C1NCCN(c2cccc(Cl)c2)N1
InChIInChI=1S/C9H10ClN3S/c10-7-2-1-3-8(6-7)13-5-4-11-9(14)12-13/h1-3,6H,4-5H2,(H2,11,12,14)
InChIKeyWWEPUUWCMOXFAE-UHFFFAOYSA-N
XLogP1.54
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-chloro-2-(3-chlorophenyl)-3,4-dihydropyrazole
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10-(3-chlorophenyl)-6,10-diazaspiro[4.6]undecane
CID 64944935
6-amino-1-(3-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
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1-(3-chlorophenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 1225074
1-(3-chlorophenyl)-5-ethyl-1,3,5-triazinan-5-ium-2-thione
CID 4693980
1-(3-chlorophenyl)-2H-tetrazole-5-thione
CID 736093
4-(3-chlorophenyl)-1,2,4-triazole-3,5-dione
CID 15179076
1-(3-chlorophenyl)-3-methyl-3-phenylpiperazine
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CID 90892264

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione?
The IUPAC name of 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione (CID 15056559) is 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione.
What is the SMILES notation for 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione?
The canonical SMILES for 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione is S=C1NCCN(c2cccc(Cl)c2)N1.
What is the InChIKey of 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione?
The InChIKey is WWEPUUWCMOXFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c10-7-2-1-3-8(6-7)13-5-4-11-9(14)12-13/h1-3,6H,4-5H2,(H2,11,12,14).
What are the key properties of 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione?
1-(3-chlorophenyl)-1,2,4-triazinane-3-thione has a molecular weight of 227.72 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-1,2,4-triazinane-3-thione is sourced from PubChem (CID 15056559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).