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

C15H15F3N4O2S — CID 9358941

IUPAC4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc2c(cc1/C=N\n1c(C(F)(F)F)n[nH]c1=S)O[C@@H](C)C2
InChIInChI=1S/C15H15F3N4O2S/c1-3-23-11-5-9-4-8(2)24-12(9)6-10(11)7-19-22-13(15(16,17)18)20-21-14(22)25/h5-8H,3-4H2,1-2H3,(H,21,25)/b19-7-/t8-/m0/s1
InChIKeyLATIBMOUBKZDPM-HMJKGZOLSA-N
MW372.37 g/mol
LogP3.56
Rot. Bonds4

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

4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 9358941) has the molecular formula C15H15F3N4O2S and a molecular weight of 372.37 g/mol. Its IUPAC name is 4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID9358941
Molecular FormulaC15H15F3N4O2S
Molecular Weight372.37 g/mol
Exact Mass372.09
IUPAC Name4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc2c(cc1/C=N\n1c(C(F)(F)F)n[nH]c1=S)O[C@@H](C)C2
InChIInChI=1S/C15H15F3N4O2S/c1-3-23-11-5-9-4-8(2)24-12(9)6-10(11)7-19-22-13(15(16,17)18)20-21-14(22)25/h5-8H,3-4H2,1-2H3,(H,21,25)/b19-7-/t8-/m0/s1
InChIKeyLATIBMOUBKZDPM-HMJKGZOLSA-N
XLogP3.56
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.56
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)-[(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
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
CID 94671581
2-[(E)-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylideneamino]guanidine
CID 60641974
2-[(E)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]guanidine
CID 97305702
N-[(Z)-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-fluorobenzamide
CID 9016663
(5R)-3-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 9297403
4-[(2Z)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydrazinyl]benzoic acid
CID 9013025
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176997
(Z)-4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylbut-3-en-2-amine
CID 103091815
6-(3-bromo-2-methylprop-1-enyl)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran
CID 79322608
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]pyridine-2-carboxamide
CID 9015674

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 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) is 4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is CCOc1cc2c(cc1/C=N\n1c(C(F)(F)F)n[nH]c1=S)O[C@@H](C)C2.
What is the InChIKey of 4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is LATIBMOUBKZDPM-HMJKGZOLSA-N. The full InChI is InChI=1S/C15H15F3N4O2S/c1-3-23-11-5-9-4-8(2)24-12(9)6-10(11)7-19-22-13(15(16,17)18)20-21-14(22)25/h5-8H,3-4H2,1-2H3,(H,21,25)/b19-7-/t8-/m0/s1.
What are the key properties of 4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 372.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).