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

C10H9N3OS — CID 2949213

IUPAC5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione
SMILESCOc1ccccc1-c1cn[nH]c(=S)n1
InChIInChI=1S/C10H9N3OS/c1-14-9-5-3-2-4-7(9)8-6-11-13-10(15)12-8/h2-6H,1H3,(H,12,13,15)
InChIKeyAPSKKVOUINJWGP-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.21
Rot. Bonds2

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

5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione (PubChem CID 2949213) has the molecular formula C10H9N3OS and a molecular weight of 219.27 g/mol. Its IUPAC name is 5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione
PubChem CID2949213
Molecular FormulaC10H9N3OS
Molecular Weight219.27 g/mol
Exact Mass219.05
IUPAC Name5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione
SMILESCOc1ccccc1-c1cn[nH]c(=S)n1
InChIInChI=1S/C10H9N3OS/c1-14-9-5-3-2-4-7(9)8-6-11-13-10(15)12-8/h2-6H,1H3,(H,12,13,15)
InChIKeyAPSKKVOUINJWGP-UHFFFAOYSA-N
XLogP2.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
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-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione (CID 2949213) is 5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione is COc1ccccc1-c1cn[nH]c(=S)n1.
What is the InChIKey of 5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione?
The InChIKey is APSKKVOUINJWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS/c1-14-9-5-3-2-4-7(9)8-6-11-13-10(15)12-8/h2-6H,1H3,(H,12,13,15).
What are the key properties of 5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione?
5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione has a molecular weight of 219.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenyl)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 2949213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).