3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione

C10H10FN3S — CID 115389457

IUPAC3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C)cc1F
InChIInChI=1S/C10H10FN3S/c1-6-3-4-7(5-8(6)11)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15)
InChIKeyQJHAAIOIDXKXEV-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.59
Rot. Bonds1

About 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 115389457) has the molecular formula C10H10FN3S and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID115389457
Molecular FormulaC10H10FN3S
Molecular Weight223.28 g/mol
Exact Mass223.06
IUPAC Name3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-c2n[nH]c(=S)n2C)cc1F
InChIInChI=1S/C10H10FN3S/c1-6-3-4-7(5-8(6)11)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15)
InChIKeyQJHAAIOIDXKXEV-UHFFFAOYSA-N
XLogP2.59
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-methylphenyl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 115390189
4-methyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115389387
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]ethanone
CID 53415782
2-fluoro-N-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 940632
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
3-(4-bromo-3-fluorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 115389584
4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 121315238
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
3-(2-fluoro-6-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389344
6-(3-fluoro-4-methylphenyl)-2-methyl-1H-pyrimidine-4-thione
CID 106520272
3-(4-bromo-2-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 115389362
4-ethyl-3-(3-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 113299972

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 115389457) is 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cc1ccc(-c2n[nH]c(=S)n2C)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QJHAAIOIDXKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S/c1-6-3-4-7(5-8(6)11)9-12-13-10(15)14(9)2/h3-5H,1-2H3,(H,13,15).
What are the key properties of 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 223.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115389457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).