2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione

C18H25ClFN3OS — CID 67286859

IUPAC2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)C(O)(CCCCc1ccc(F)cc1Cl)Cn1[nH]cnc1=S
InChIInChI=1S/C18H25ClFN3OS/c1-17(2,3)18(24,11-23-16(25)21-12-22-23)9-5-4-6-13-7-8-14(20)10-15(13)19/h7-8,10,12,24H,4-6,9,11H2,1-3H3,(H,21,22,25)
InChIKeyZKNBRFWYOSWFQX-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.92
Rot. Bonds7

About 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione

2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione (PubChem CID 67286859) has the molecular formula C18H25ClFN3OS and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione
PubChem CID67286859
Molecular FormulaC18H25ClFN3OS
Molecular Weight385.94 g/mol
Exact Mass385.14
IUPAC Name2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)C(O)(CCCCc1ccc(F)cc1Cl)Cn1[nH]cnc1=S
InChIInChI=1S/C18H25ClFN3OS/c1-17(2,3)18(24,11-23-16(25)21-12-22-23)9-5-4-6-13-7-8-14(20)10-15(13)19/h7-8,10,12,24H,4-6,9,11H2,1-3H3,(H,21,22,25)
InChIKeyZKNBRFWYOSWFQX-UHFFFAOYSA-N
XLogP4.92
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione (CID 67286859) is 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione is CC(C)(C)C(O)(CCCCc1ccc(F)cc1Cl)Cn1[nH]cnc1=S.
What is the InChIKey of 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is ZKNBRFWYOSWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3OS/c1-17(2,3)18(24,11-23-16(25)21-12-22-23)9-5-4-6-13-7-8-14(20)10-15(13)19/h7-8,10,12,24H,4-6,9,11H2,1-3H3,(H,21,22,25).
What are the key properties of 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione?
2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 385.94 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-(2-chloro-4-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 67286859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).