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

C11H12FN3OS — CID 113299972

IUPAC4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(OC)c(F)c2)n[nH]c1=S
InChIInChI=1S/C11H12FN3OS/c1-3-15-10(13-14-11(15)17)7-4-5-9(16-2)8(12)6-7/h4-6H,3H2,1-2H3,(H,14,17)
InChIKeyIFRPBPHMZCVAMO-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.78
Rot. Bonds3

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

4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113299972) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID113299972
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(OC)c(F)c2)n[nH]c1=S
InChIInChI=1S/C11H12FN3OS/c1-3-15-10(13-14-11(15)17)7-4-5-9(16-2)8(12)6-7/h4-6H,3H2,1-2H3,(H,14,17)
InChIKeyIFRPBPHMZCVAMO-UHFFFAOYSA-N
XLogP2.78
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.78
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 4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 113299972) is 4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccc(OC)c(F)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IFRPBPHMZCVAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-3-15-10(13-14-11(15)17)7-4-5-9(16-2)8(12)6-7/h4-6H,3H2,1-2H3,(H,14,17).
What are the key properties of 4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 253.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113299972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).