3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

C16H19F2N3O3S — CID 51391247

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)ccc1OC(F)F
InChIInChI=1S/C16H19F2N3O3S/c1-2-22-13-8-10(5-6-12(13)24-15(17)18)14-19-20-16(25)21(14)9-11-4-3-7-23-11/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,20,25)/t11-/m1/s1
InChIKeyAZKPLNCNULNGHT-LLVKDONJSA-N
MW371.41 g/mol
LogP3.79
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 51391247) has the molecular formula C16H19F2N3O3S and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID51391247
Molecular FormulaC16H19F2N3O3S
Molecular Weight371.41 g/mol
Exact Mass371.11
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)ccc1OC(F)F
InChIInChI=1S/C16H19F2N3O3S/c1-2-22-13-8-10(5-6-12(13)24-15(17)18)14-19-20-16(25)21(14)9-11-4-3-7-23-11/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,20,25)/t11-/m1/s1
InChIKeyAZKPLNCNULNGHT-LLVKDONJSA-N
XLogP3.79
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
CID 4867940
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 4867894
3-(5-ethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40514820
3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17379196
3-(1,3-benzodioxol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 27492712
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
(5Z)-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 51391165
3-(1-methylpyrazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7017057
3-(1-benzyl-2,3-dimethylindol-5-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601156
3-(1-benzyl-2,3-dimethylindol-5-yl)-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17376791
3-(4,5-dimethylthiophen-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 40601456

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione (CID 51391247) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is CCOc1cc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is AZKPLNCNULNGHT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19F2N3O3S/c1-2-22-13-8-10(5-6-12(13)24-15(17)18)14-19-20-16(25)21(14)9-11-4-3-7-23-11/h5-6,8,11,15H,2-4,7,9H2,1H3,(H,20,25)/t11-/m1/s1.
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 371.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 51391247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).