3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H15FN4O3S — CID 9239919

IUPAC3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)cc2c1OCCO2
InChIInChI=1S/C18H15FN4O3S/c1-24-14-7-11(8-15-16(14)26-6-5-25-15)10-20-23-17(21-22-18(23)27)12-3-2-4-13(19)9-12/h2-4,7-10H,5-6H2,1H3,(H,22,27)/b20-10-
InChIKeySLOWYBLXNHQYFW-JMIUGGIZSA-N
MW386.41 g/mol
LogP3.41
Rot. Bonds4

About 3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9239919) has the molecular formula C18H15FN4O3S and a molecular weight of 386.41 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9239919
Molecular FormulaC18H15FN4O3S
Molecular Weight386.41 g/mol
Exact Mass386.08
IUPAC Name3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)cc2c1OCCO2
InChIInChI=1S/C18H15FN4O3S/c1-24-14-7-11(8-15-16(14)26-6-5-25-15)10-20-23-17(21-22-18(23)27)12-3-2-4-13(19)9-12/h2-4,7-10H,5-6H2,1H3,(H,22,27)/b20-10-
InChIKeySLOWYBLXNHQYFW-JMIUGGIZSA-N
XLogP3.41
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238675
3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465333
3-(3-fluorophenyl)-4-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239479
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
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-[(E)-(4-fluorophenyl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6884907
3-(3-fluorophenyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238505
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
[4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenyl] acetate
CID 6877709

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 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) is 3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)cc2c1OCCO2.
What is the InChIKey of 3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SLOWYBLXNHQYFW-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H15FN4O3S/c1-24-14-7-11(8-15-16(14)26-6-5-25-15)10-20-23-17(21-22-18(23)27)12-3-2-4-13(19)9-12/h2-4,7-10H,5-6H2,1H3,(H,22,27)/b20-10-.
What are the key properties of 3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 386.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9239919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).