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

C18H17FN4O3S — CID 9238675

IUPAC3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)cc(OC)c1OC
InChIInChI=1S/C18H17FN4O3S/c1-24-14-7-11(8-15(25-2)16(14)26-3)10-20-23-17(21-22-18(23)27)12-5-4-6-13(19)9-12/h4-10H,1-3H3,(H,22,27)/b20-10-
InChIKeySEJMKKSIDHBMNK-JMIUGGIZSA-N
MW388.42 g/mol
LogP3.65
Rot. Bonds6

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

3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9238675) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9238675
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)cc(OC)c1OC
InChIInChI=1S/C18H17FN4O3S/c1-24-14-7-11(8-15(25-2)16(14)26-3)10-20-23-17(21-22-18(23)27)12-5-4-6-13(19)9-12/h4-10H,1-3H3,(H,22,27)/b20-10-
InChIKeySEJMKKSIDHBMNK-JMIUGGIZSA-N
XLogP3.65
TPSA73.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.65
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'}

Analyze 3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6884907
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-(3-fluorophenyl)-4-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239479
3-(4-chlorophenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860812
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
3-(4-tert-butylphenyl)-4-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6869917
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
[4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenyl] acetate
CID 6877709
3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238840
3-(3-fluorophenyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238505
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9238675) is 3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(/C=N\n2c(-c3cccc(F)c3)n[nH]c2=S)cc(OC)c1OC.
What is the InChIKey of 3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SEJMKKSIDHBMNK-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-24-14-7-11(8-15(25-2)16(14)26-3)10-20-23-17(21-22-18(23)27)12-5-4-6-13(19)9-12/h4-10H,1-3H3,(H,22,27)/b20-10-.
What are the key properties of 3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 388.42 g/mol, XLogP of 3.65, 6 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)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9238675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).