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

C12H14FN3OS — CID 82304813

IUPAC5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(C(C)Cc2nc(=S)[nH][nH]2)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7(5-11-14-12(18)16-15-11)8-3-4-10(17-2)9(13)6-8/h3-4,6-7H,5H2,1-2H3,(H2,14,15,16,18)
InChIKeyUYKFJWQQLHDDCI-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.96
Rot. Bonds4

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

5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 82304813) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID82304813
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCOc1ccc(C(C)Cc2nc(=S)[nH][nH]2)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7(5-11-14-12(18)16-15-11)8-3-4-10(17-2)9(13)6-8/h3-4,6-7H,5H2,1-2H3,(H2,14,15,16,18)
InChIKeyUYKFJWQQLHDDCI-UHFFFAOYSA-N
XLogP2.96
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.96
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-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione (CID 82304813) is 5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione is COc1ccc(C(C)Cc2nc(=S)[nH][nH]2)cc1F.
What is the InChIKey of 5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is UYKFJWQQLHDDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-7(5-11-14-12(18)16-15-11)8-3-4-10(17-2)9(13)6-8/h3-4,6-7H,5H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione?
5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 267.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-fluoro-4-methoxyphenyl)propyl]-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 82304813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).