5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

C10H11N3O2S — CID 2432027

IUPAC5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccccc1OCc1nc(=S)[nH][nH]1
InChIInChI=1S/C10H11N3O2S/c1-14-7-4-2-3-5-8(7)15-6-9-11-10(16)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,16)
InChIKeyXNCFOXOFRQJVEY-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.05
Rot. Bonds4

About 5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione

5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 2432027) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID2432027
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccccc1OCc1nc(=S)[nH][nH]1
InChIInChI=1S/C10H11N3O2S/c1-14-7-4-2-3-5-8(7)15-6-9-11-10(16)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,16)
InChIKeyXNCFOXOFRQJVEY-UHFFFAOYSA-N
XLogP2.05
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.05
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-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 2432027) is 5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccccc1OCc1nc(=S)[nH][nH]1.
What is the InChIKey of 5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is XNCFOXOFRQJVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-14-7-4-2-3-5-8(7)15-6-9-11-10(16)13-12-9/h2-5H,6H2,1H3,(H2,11,12,13,16).
What are the key properties of 5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 237.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxyphenoxy)methyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 2432027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).