4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

C20H19FN4O2S — CID 9239794

IUPAC4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc2c(cc1/C=N\n1c(-c3cccc(F)c3)n[nH]c1=S)O[C@H](C)C2
InChIInChI=1S/C20H19FN4O2S/c1-3-26-17-9-14-7-12(2)27-18(14)10-15(17)11-22-25-19(23-24-20(25)28)13-5-4-6-16(21)8-13/h4-6,8-12H,3,7H2,1-2H3,(H,24,28)/b22-11-/t12-/m1/s1
InChIKeyHBOPSUBEXUPPLL-HTGCFNNUSA-N
MW398.46 g/mol
LogP4.35
Rot. Bonds5

About 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 9239794) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID9239794
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc2c(cc1/C=N\n1c(-c3cccc(F)c3)n[nH]c1=S)O[C@H](C)C2
InChIInChI=1S/C20H19FN4O2S/c1-3-26-17-9-14-7-12(2)27-18(14)10-15(17)11-22-25-19(23-24-20(25)28)13-5-4-6-16(21)8-13/h4-6,8-12H,3,7H2,1-2H3,(H,24,28)/b22-11-/t12-/m1/s1
InChIKeyHBOPSUBEXUPPLL-HTGCFNNUSA-N
XLogP4.35
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 9358941
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
3-(3-fluorophenyl)-4-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239479
3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238675
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239919
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide
CID 9016663
4-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126060405
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238840

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 9239794) is 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is CCOc1cc2c(cc1/C=N\n1c(-c3cccc(F)c3)n[nH]c1=S)O[C@H](C)C2.
What is the InChIKey of 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HBOPSUBEXUPPLL-HTGCFNNUSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-3-26-17-9-14-7-12(2)27-18(14)10-15(17)11-22-25-19(23-24-20(25)28)13-5-4-6-16(21)8-13/h4-6,8-12H,3,7H2,1-2H3,(H,24,28)/b22-11-/t12-/m1/s1.
What are the key properties of 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 398.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9239794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).