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

C18H17F2N3O2S — CID 4867896

IUPAC4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C18H17F2N3O2S/c1-2-24-15-10-13(8-9-14(15)25-17(19)20)16-21-22-18(26)23(16)11-12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,22,26)
InChIKeyXUYABSRCWAIPKB-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.66
Rot. Bonds7

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

4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4867896) has the molecular formula C18H17F2N3O2S and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID4867896
Molecular FormulaC18H17F2N3O2S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)ccc1OC(F)F
InChIInChI=1S/C18H17F2N3O2S/c1-2-24-15-10-13(8-9-14(15)25-17(19)20)16-21-22-18(26)23(16)11-12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,22,26)
InChIKeyXUYABSRCWAIPKB-UHFFFAOYSA-N
XLogP4.66
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.66
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 4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione (CID 4867896) is 4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione is CCOc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)ccc1OC(F)F.
What is the InChIKey of 4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XUYABSRCWAIPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O2S/c1-2-24-15-10-13(8-9-14(15)25-17(19)20)16-21-22-18(26)23(16)11-12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,22,26).
What are the key properties of 4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 377.42 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4867896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).