4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione

C11H12FN3O2S — CID 113399778

IUPAC4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(CO)n[nH]c2=S)cc1F
InChIInChI=1S/C11H12FN3O2S/c1-2-17-9-4-3-7(5-8(9)12)15-10(6-16)13-14-11(15)18/h3-5,16H,2,6H2,1H3,(H,14,18)
InChIKeyQSRLAFPPIUTCQP-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.96
Rot. Bonds4

About 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione

4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 113399778) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
PubChem CID113399778
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(CO)n[nH]c2=S)cc1F
InChIInChI=1S/C11H12FN3O2S/c1-2-17-9-4-3-7(5-8(9)12)15-10(6-16)13-14-11(15)18/h3-5,16H,2,6H2,1H3,(H,14,18)
InChIKeyQSRLAFPPIUTCQP-UHFFFAOYSA-N
XLogP1.96
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-3-methoxyphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 114840151
4-(4-fluoro-3-methylphenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 62812005
3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273
4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 17370733
4-(4-chloro-3-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 61470186
4-(3,4-dichlorophenyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 17372157
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 17371650
4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 2732211
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 17371642
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
3-amino-4-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 114840887
4-(3-chloro-4-fluorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 17372453

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione (CID 113399778) is 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-n2c(CO)n[nH]c2=S)cc1F.
What is the InChIKey of 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QSRLAFPPIUTCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c1-2-17-9-4-3-7(5-8(9)12)15-10(6-16)13-14-11(15)18/h3-5,16H,2,6H2,1H3,(H,14,18).
What are the key properties of 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione?
4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 269.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-fluorophenyl)-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113399778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).