2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione

C18H25ClFN3OS — CID 67286330

IUPAC2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione
SMILESCC(CCC(O)(Cn1[nH]cnc1=S)C(C)(C)C)c1ccc(Cl)cc1F
InChIInChI=1S/C18H25ClFN3OS/c1-12(14-6-5-13(19)9-15(14)20)7-8-18(24,17(2,3)4)10-23-16(25)21-11-22-23/h5-6,9,11-12,24H,7-8,10H2,1-4H3,(H,21,22,25)
InChIKeyWDJWHZGBAFKEHT-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.09
Rot. Bonds6

About 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione

2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione (PubChem CID 67286330) has the molecular formula C18H25ClFN3OS and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione
PubChem CID67286330
Molecular FormulaC18H25ClFN3OS
Molecular Weight385.94 g/mol
Exact Mass385.14
IUPAC Name2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione
SMILESCC(CCC(O)(Cn1[nH]cnc1=S)C(C)(C)C)c1ccc(Cl)cc1F
InChIInChI=1S/C18H25ClFN3OS/c1-12(14-6-5-13(19)9-15(14)20)7-8-18(24,17(2,3)4)10-23-16(25)21-11-22-23/h5-6,9,11-12,24H,7-8,10H2,1-4H3,(H,21,22,25)
InChIKeyWDJWHZGBAFKEHT-UHFFFAOYSA-N
XLogP5.09
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.09
H-Bond Donors ≤ 52
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 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione (CID 67286330) is 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione is CC(CCC(O)(Cn1[nH]cnc1=S)C(C)(C)C)c1ccc(Cl)cc1F.
What is the InChIKey of 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is WDJWHZGBAFKEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3OS/c1-12(14-6-5-13(19)9-15(14)20)7-8-18(24,17(2,3)4)10-23-16(25)21-11-22-23/h5-6,9,11-12,24H,7-8,10H2,1-4H3,(H,21,22,25).
What are the key properties of 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione?
2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 385.94 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxyhexyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 67286330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).