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

C18H25ClFN3OS — CID 67285848

IUPAC2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione
SMILESCC(Cc1ccc(Cl)cc1F)CC(O)(Cn1[nH]cnc1=S)C(C)(C)C
InChIInChI=1S/C18H25ClFN3OS/c1-12(7-13-5-6-14(19)8-15(13)20)9-18(24,17(2,3)4)10-23-16(25)21-11-22-23/h5-6,8,11-12,24H,7,9-10H2,1-4H3,(H,21,22,25)
InChIKeyHSUMWPAMEYYYGN-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.78
Rot. Bonds6

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

2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione (PubChem CID 67285848) 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-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione
PubChem CID67285848
Molecular FormulaC18H25ClFN3OS
Molecular Weight385.94 g/mol
Exact Mass385.14
IUPAC Name2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione
SMILESCC(Cc1ccc(Cl)cc1F)CC(O)(Cn1[nH]cnc1=S)C(C)(C)C
InChIInChI=1S/C18H25ClFN3OS/c1-12(7-13-5-6-14(19)8-15(13)20)9-18(24,17(2,3)4)10-23-16(25)21-11-22-23/h5-6,8,11-12,24H,7,9-10H2,1-4H3,(H,21,22,25)
InChIKeyHSUMWPAMEYYYGN-UHFFFAOYSA-N
XLogP4.78
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.78
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-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione (CID 67285848) is 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione is CC(Cc1ccc(Cl)cc1F)CC(O)(Cn1[nH]cnc1=S)C(C)(C)C.
What is the InChIKey of 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is HSUMWPAMEYYYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN3OS/c1-12(7-13-5-6-14(19)8-15(13)20)9-18(24,17(2,3)4)10-23-16(25)21-11-22-23/h5-6,8,11-12,24H,7,9-10H2,1-4H3,(H,21,22,25).
What are the key properties of 2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione?
2-[2-tert-butyl-5-(4-chloro-2-fluorophenyl)-2-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 385.94 g/mol, XLogP of 4.78, 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-hydroxy-4-methylpentyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 67285848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).