3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione

C13H16FN3O2S — CID 3818500

IUPAC3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCC(C)n1c(COc2ccccc2F)n[nH]c1=S
InChIInChI=1S/C13H16FN3O2S/c1-9(7-18-2)17-12(15-16-13(17)20)8-19-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,20)
InChIKeyACYXBQNTHKAMPH-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.87
Rot. Bonds6

About 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione

3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 3818500) has the molecular formula C13H16FN3O2S and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID3818500
Molecular FormulaC13H16FN3O2S
Molecular Weight297.35 g/mol
Exact Mass297.09
IUPAC Name3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESCOCC(C)n1c(COc2ccccc2F)n[nH]c1=S
InChIInChI=1S/C13H16FN3O2S/c1-9(7-18-2)17-12(15-16-13(17)20)8-19-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,20)
InChIKeyACYXBQNTHKAMPH-UHFFFAOYSA-N
XLogP2.87
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1H-1,2,4-triazole-5-thione
CID 2363790
4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 98148433
2-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 25475906
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7634224
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7634221
(3S)-3-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41429915
N'-acetyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 7634217
(2R)-N-carbamoyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7278206
2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7278190
methyl 4-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 42071901
3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2394303
N-cyclopropyl-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7634240

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione (CID 3818500) is 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione is COCC(C)n1c(COc2ccccc2F)n[nH]c1=S.
What is the InChIKey of 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ACYXBQNTHKAMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2S/c1-9(7-18-2)17-12(15-16-13(17)20)8-19-11-6-4-3-5-10(11)14/h3-6,9H,7-8H2,1-2H3,(H,16,20).
What are the key properties of 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione?
3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3818500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).