2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione

C17H21ClFN3OS — CID 46931373

IUPAC2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCC1(C)CCC(Cc2cccc(Cl)c2F)C1(O)Cn1[nH]cnc1=S
InChIInChI=1S/C17H21ClFN3OS/c1-16(2)7-6-12(8-11-4-3-5-13(18)14(11)19)17(16,23)9-22-15(24)20-10-21-22/h3-5,10,12,23H,6-9H2,1-2H3,(H,20,21,24)
InChIKeyROHDVSWYJUEGBW-UHFFFAOYSA-N
MW369.89 g/mol
LogP4.14
Rot. Bonds4

About 2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione

2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 46931373) has the molecular formula C17H21ClFN3OS and a molecular weight of 369.89 g/mol. Its IUPAC name is 2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione
PubChem CID46931373
Molecular FormulaC17H21ClFN3OS
Molecular Weight369.89 g/mol
Exact Mass369.11
IUPAC Name2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione
SMILESCC1(C)CCC(Cc2cccc(Cl)c2F)C1(O)Cn1[nH]cnc1=S
InChIInChI=1S/C17H21ClFN3OS/c1-16(2)7-6-12(8-11-4-3-5-13(18)14(11)19)17(16,23)9-22-15(24)20-10-21-22/h3-5,10,12,23H,6-9H2,1-2H3,(H,20,21,24)
InChIKeyROHDVSWYJUEGBW-UHFFFAOYSA-N
XLogP4.14
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.14
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-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione (CID 46931373) is 2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione is CC1(C)CCC(Cc2cccc(Cl)c2F)C1(O)Cn1[nH]cnc1=S.
What is the InChIKey of 2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is ROHDVSWYJUEGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3OS/c1-16(2)7-6-12(8-11-4-3-5-13(18)14(11)19)17(16,23)9-22-15(24)20-10-21-22/h3-5,10,12,23H,6-9H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione?
2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 369.89 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chloro-2-fluorophenyl)methyl]-1-hydroxy-2,2-dimethylcyclopentyl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 46931373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).