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

C17H13FN4O3S — CID 9465333

IUPAC3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)cc2c1OCO2
InChIInChI=1S/C17H13FN4O3S/c1-23-13-6-10(7-14-15(13)25-9-24-14)8-19-22-16(20-21-17(22)26)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,21,26)/b19-8-
InChIKeyQNLFJANJYJRCSK-UWVJOHFNSA-N
MW372.38 g/mol
LogP3.37
Rot. Bonds4

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

3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9465333) has the molecular formula C17H13FN4O3S and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9465333
Molecular FormulaC17H13FN4O3S
Molecular Weight372.38 g/mol
Exact Mass372.07
IUPAC Name3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)cc2c1OCO2
InChIInChI=1S/C17H13FN4O3S/c1-23-13-6-10(7-14-15(13)25-9-24-14)8-19-22-16(20-21-17(22)26)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,21,26)/b19-8-
InChIKeyQNLFJANJYJRCSK-UWVJOHFNSA-N
XLogP3.37
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.37
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-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630424
4-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 136674302
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
3-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1051717
3-(2-methoxyphenyl)-4-[(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950966
3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6888945
3-(2-fluorophenyl)-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9259497
3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 22525071
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205
3-(2-chlorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630468
4-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135605818
3-(2-methoxyphenyl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425231

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9465333) is 3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)cc2c1OCO2.
What is the InChIKey of 3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QNLFJANJYJRCSK-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H13FN4O3S/c1-23-13-6-10(7-14-15(13)25-9-24-14)8-19-22-16(20-21-17(22)26)11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,21,26)/b19-8-.
What are the key properties of 3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 372.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9465333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).