3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

C19H19F2N3O2S — CID 4867894

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(-c2n[nH]c(=S)n2CCc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C19H19F2N3O2S/c1-2-25-16-12-14(8-9-15(16)26-18(20)21)17-22-23-19(27)24(17)11-10-13-6-4-3-5-7-13/h3-9,12,18H,2,10-11H2,1H3,(H,23,27)
InChIKeyBUZZBMXUVSXCAH-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.85
Rot. Bonds8

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4867894) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4867894
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(-c2n[nH]c(=S)n2CCc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C19H19F2N3O2S/c1-2-25-16-12-14(8-9-15(16)26-18(20)21)17-22-23-19(27)24(17)11-10-13-6-4-3-5-7-13/h3-9,12,18H,2,10-11H2,1H3,(H,23,27)
InChIKeyBUZZBMXUVSXCAH-UHFFFAOYSA-N
XLogP4.85
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 4867894) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is CCOc1cc(-c2n[nH]c(=S)n2CCc2ccccc2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BUZZBMXUVSXCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-2-25-16-12-14(8-9-15(16)26-18(20)21)17-22-23-19(27)24(17)11-10-13-6-4-3-5-7-13/h3-9,12,18H,2,10-11H2,1H3,(H,23,27).
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 391.44 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-(2-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4867894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).