3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H17FN4O3S — CID 23376133

IUPAC3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c(C=Nn2c(-c3ccc(F)cc3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C18H17FN4O3S/c1-24-13-8-15(25-2)14(16(9-13)26-3)10-20-23-17(21-22-18(23)27)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,22,27)
InChIKeyXTOZRFWFPKGZAB-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.65
Rot. Bonds6

About 3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 23376133) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID23376133
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC Name3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c(C=Nn2c(-c3ccc(F)cc3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C18H17FN4O3S/c1-24-13-8-15(25-2)14(16(9-13)26-3)10-20-23-17(21-22-18(23)27)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,22,27)
InChIKeyXTOZRFWFPKGZAB-UHFFFAOYSA-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'}

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Related Compounds

3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 936384
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6884907
3-[(4-methoxyphenyl)methyl]-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350673
3-(4-chlorophenyl)-4-[(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418123
3-(4-chlorophenyl)-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860822
4-[(Z)-[3-(difluoromethoxy)-4-methoxyphenyl]methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 8860248
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
[4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2,6-dimethoxyphenyl] acetate
CID 6877709
4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135632125

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 23376133) is 3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(OC)c(C=Nn2c(-c3ccc(F)cc3)n[nH]c2=S)c(OC)c1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XTOZRFWFPKGZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-24-13-8-15(25-2)14(16(9-13)26-3)10-20-23-17(21-22-18(23)27)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,22,27).
What are the key properties of 3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-fluorophenyl)-4-[(2,4,6-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-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 23376133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).