6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione

C11H11N3S — CID 24847137

IUPAC6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione
SMILESCCc1n[nH]c(=S)nc1-c1ccccc1
InChIInChI=1S/C11H11N3S/c1-2-9-10(12-11(15)14-13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14,15)
InChIKeyVDSOHIAXLRKUFV-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.76
Rot. Bonds2

About 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione

6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione (PubChem CID 24847137) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione
PubChem CID24847137
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione
SMILESCCc1n[nH]c(=S)nc1-c1ccccc1
InChIInChI=1S/C11H11N3S/c1-2-9-10(12-11(15)14-13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14,15)
InChIKeyVDSOHIAXLRKUFV-UHFFFAOYSA-N
XLogP2.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,6-diphenyl-2H-1,2,4-triazine-3-thione;ethanamine
CID 3043863
4-ethyl-5-phenyl-2H-triazole
CID 15501643
6-ethyl-4-phenyl-1H-quinazoline-2-thione
CID 134914811
4-ethyl-5-methyl-3-phenyl-1H-pyrazole
CID 118348621
5-ethyl-4-methyl-3-phenyl-1H-pyrazole
CID 134439971
4,5-diphenyl-2H-triazole
CID 613500
4-ethyl-3-phenyl-5-(4-phenylphenyl)-1H-pyrazole
CID 134304912
4-phenyl-5-propyl-2H-triazole
CID 66772707
5-(4-chloroanilino)-6-phenyl-2H-1,2,4-triazine-3-thione
CID 6409714
5-benzyl-6-ethyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
CID 72710521
5-ethyl-3-phenyl-1H-pyrazole-4-carbonitrile
CID 121212676
4-methyl-6-phenyl-2H-1,2,4-triazine-3,5-dithione
CID 5370709

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione?
The IUPAC name of 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione (CID 24847137) is 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione is CCc1n[nH]c(=S)nc1-c1ccccc1.
What is the InChIKey of 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione?
The InChIKey is VDSOHIAXLRKUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-2-9-10(12-11(15)14-13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14,15).
What are the key properties of 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione?
6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione has a molecular weight of 217.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-phenyl-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 24847137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).