4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C11H10FN3OS — CID 136959774

IUPAC4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(F)c1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H10FN3OS/c12-7-2-1-3-8(16)9(7)10-13-14-11(17)15(10)6-4-5-6/h1-3,6,16H,4-5H2,(H,14,17)
InChIKeyUSHHITZLOCNUPP-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.79
Rot. Bonds2

About 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 136959774) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID136959774
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1cccc(F)c1-c1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C11H10FN3OS/c12-7-2-1-3-8(16)9(7)10-13-14-11(17)15(10)6-4-5-6/h1-3,6,16H,4-5H2,(H,14,17)
InChIKeyUSHHITZLOCNUPP-UHFFFAOYSA-N
XLogP2.79
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.79
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

4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclopropyl-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole-5-thione
CID 115390291
2-(3-cyclopropylimidazo[4,5-b]pyridin-2-yl)-3-fluorophenol
CID 136789732
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
4-cyclopropyl-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 4774941
2-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3-fluorophenol
CID 136789763
3-(3-bromo-2-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113300187
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 43149396
3-(3-bromo-2-chlorophenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113403034
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
4-cyclopropyl-3-(2-methylquinolin-4-yl)-1H-1,2,4-triazole-5-thione
CID 115390476
4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 116628946

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 136959774) is 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1cccc(F)c1-c1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is USHHITZLOCNUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c12-7-2-1-3-8(16)9(7)10-13-14-11(17)15(10)6-4-5-6/h1-3,6,16H,4-5H2,(H,14,17).
What are the key properties of 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 251.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(2-fluoro-6-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136959774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).