3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C17H15FN4OS — CID 950703

IUPAC3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2N=Cc2cccc(F)c2)c1
InChIInChI=1S/C17H15FN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(24)22(16)19-11-12-5-3-7-14(18)9-12/h3-11H,2H2,1H3,(H,21,24)
InChIKeyXIHSTLREXHVABE-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.03
Rot. Bonds5

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

3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 950703) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID950703
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCOc1cccc(-c2n[nH]c(=S)n2N=Cc2cccc(F)c2)c1
InChIInChI=1S/C17H15FN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(24)22(16)19-11-12-5-3-7-14(18)9-12/h3-11H,2H2,1H3,(H,21,24)
InChIKeyXIHSTLREXHVABE-UHFFFAOYSA-N
XLogP4.03
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6270273
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
4-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6905981
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238840
4-[(Z)-[3-(3-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5437533
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
3-(3-ethoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879223
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
4-[(Z)-(3-ethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520931

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 950703) is 3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCOc1cccc(-c2n[nH]c(=S)n2N=Cc2cccc(F)c2)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XIHSTLREXHVABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(24)22(16)19-11-12-5-3-7-14(18)9-12/h3-11H,2H2,1H3,(H,21,24).
What are the key properties of 3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 342.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 950703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).