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

C17H23ClFN3OS — CID 67286337

IUPAC2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)C(O)(CCCc1ccc(F)cc1Cl)Cn1[nH]cnc1=S
InChIInChI=1S/C17H23ClFN3OS/c1-16(2,3)17(23,10-22-15(24)20-11-21-22)8-4-5-12-6-7-13(19)9-14(12)18/h6-7,9,11,23H,4-5,8,10H2,1-3H3,(H,20,21,24)
InChIKeyUDONYYWDMYLVPJ-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.53
Rot. Bonds6

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

2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione (PubChem CID 67286337) has the molecular formula C17H23ClFN3OS and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione
PubChem CID67286337
Molecular FormulaC17H23ClFN3OS
Molecular Weight371.91 g/mol
Exact Mass371.12
IUPAC Name2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione
SMILESCC(C)(C)C(O)(CCCc1ccc(F)cc1Cl)Cn1[nH]cnc1=S
InChIInChI=1S/C17H23ClFN3OS/c1-16(2,3)17(23,10-22-15(24)20-11-21-22)8-4-5-12-6-7-13(19)9-14(12)18/h6-7,9,11,23H,4-5,8,10H2,1-3H3,(H,20,21,24)
InChIKeyUDONYYWDMYLVPJ-UHFFFAOYSA-N
XLogP4.53
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.53
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-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione (CID 67286337) is 2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione is CC(C)(C)C(O)(CCCc1ccc(F)cc1Cl)Cn1[nH]cnc1=S.
What is the InChIKey of 2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is UDONYYWDMYLVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN3OS/c1-16(2,3)17(23,10-22-15(24)20-11-21-22)8-4-5-12-6-7-13(19)9-14(12)18/h6-7,9,11,23H,4-5,8,10H2,1-3H3,(H,20,21,24).
What are the key properties of 2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione?
2-[2-tert-butyl-5-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 371.91 g/mol, XLogP of 4.53, 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-(2-chloro-4-fluorophenyl)-2-hydroxypentyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 67286337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).