5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C9H8FN3OS — CID 102883645

IUPAC5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)[nH][nH]2)c(F)c1
InChIInChI=1S/C9H8FN3OS/c1-14-5-2-3-6(7(10)4-5)8-11-9(15)13-12-8/h2-4H,1H3,(H2,11,12,13,15)
InChIKeyXTHAMSCPWPDJNE-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.28
Rot. Bonds2

About 5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 102883645) has the molecular formula C9H8FN3OS and a molecular weight of 225.25 g/mol. Its IUPAC name is 5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID102883645
Molecular FormulaC9H8FN3OS
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Name5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)[nH][nH]2)c(F)c1
InChIInChI=1S/C9H8FN3OS/c1-14-5-2-3-6(7(10)4-5)8-11-9(15)13-12-8/h2-4H,1H3,(H2,11,12,13,15)
InChIKeyXTHAMSCPWPDJNE-UHFFFAOYSA-N
XLogP2.28
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 102883645) is 5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc(-c2nc(=S)[nH][nH]2)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is XTHAMSCPWPDJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3OS/c1-14-5-2-3-6(7(10)4-5)8-11-9(15)13-12-8/h2-4H,1H3,(H2,11,12,13,15).
What are the key properties of 5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 225.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 102883645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).