3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione

C11H12FN3OS — CID 136751662

IUPAC3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc(O)cc2F)n[nH]c1=S
InChIInChI=1S/C11H12FN3OS/c1-2-5-15-10(13-14-11(15)17)8-4-3-7(16)6-9(8)12/h3-4,6,16H,2,5H2,1H3,(H,14,17)
InChIKeyFRHNMSMEJVEEMZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.86
Rot. Bonds3

About 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 136751662) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID136751662
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(-c2ccc(O)cc2F)n[nH]c1=S
InChIInChI=1S/C11H12FN3OS/c1-2-5-15-10(13-14-11(15)17)8-4-3-7(16)6-9(8)12/h3-4,6,16H,2,5H2,1H3,(H,14,17)
InChIKeyFRHNMSMEJVEEMZ-UHFFFAOYSA-N
XLogP2.86
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389889
3-(2-bromo-5-fluorophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300009
4-propyl-3-(2,4,6-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 113300041
3-(4-methylthiophen-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389739
3-(3,4-dimethylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389953
4-[4,5-bis(2-fluoro-4-hydroxyphenyl)-1-propylpyrrol-2-yl]-3-fluorophenol
CID 71460882
3-(2,6-dichloro-4-pyridinyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 134097079
4-propyl-3-quinolin-2-yl-1H-1,2,4-triazole-5-thione
CID 115389712
3-(3-bromo-4-methylphenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389763
4-ethyl-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 860814
1-propan-2-yl-3-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
CID 82527121
2-ethyl-6-propan-2-yl-4-(4-propyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443229

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 136751662) is 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(-c2ccc(O)cc2F)n[nH]c1=S.
What is the InChIKey of 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FRHNMSMEJVEEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-2-5-15-10(13-14-11(15)17)8-4-3-7(16)6-9(8)12/h3-4,6,16H,2,5H2,1H3,(H,14,17).
What are the key properties of 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 253.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-hydroxyphenyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136751662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).