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

C9H8FN3OS — CID 62920240

IUPAC5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)[nH][nH]2)cc1F
InChIInChI=1S/C9H8FN3OS/c1-14-7-3-2-5(4-6(7)10)8-11-9(15)13-12-8/h2-4H,1H3,(H2,11,12,13,15)
InChIKeyLSQCYWKNNMGGHR-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.28
Rot. Bonds2

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

5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 62920240) has the molecular formula C9H8FN3OS and a molecular weight of 225.25 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID62920240
Molecular FormulaC9H8FN3OS
Molecular Weight225.25 g/mol
Exact Mass225.04
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nc(=S)[nH][nH]2)cc1F
InChIInChI=1S/C9H8FN3OS/c1-14-7-3-2-5(4-6(7)10)8-11-9(15)13-12-8/h2-4H,1H3,(H2,11,12,13,15)
InChIKeyLSQCYWKNNMGGHR-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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Related Compounds

5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thiol
CID 689101
1,2-Dihydro-5-(4-hydroxyphenyl)-3H-1,2,4-triazole-3-thione
CID 689100
5-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 676755
5-(3,4-dimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 820006
4-Methoxybenzothiohydrazide
CID 668207
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2214914
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-(2-methoxyphenyl)-
CID 927247
5-(4-propoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2215568
2-Benzyl-5-(4-methoxy-phenyl)-2H-[1,2,4]triazole-3-thiol
CID 17903316
5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 12190356

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 62920240) is 5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc(-c2nc(=S)[nH][nH]2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is LSQCYWKNNMGGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3OS/c1-14-7-3-2-5(4-6(7)10)8-11-9(15)13-12-8/h2-4H,1H3,(H2,11,12,13,15).
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(3-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-(3-fluoro-4-methoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 62920240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).