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

C16H13FN4OS — CID 6878402

IUPAC4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FN4OS/c1-22-14-4-2-3-12(9-14)15-19-20-16(23)21(15)18-10-11-5-7-13(17)8-6-11/h2-10H,1H3,(H,20,23)/b18-10+
InChIKeyYHPIZBUPUNUDOD-VCHYOVAHSA-N
MW328.37 g/mol
LogP3.64
Rot. Bonds4

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

4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6878402) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6878402
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(F)cc2)c1
InChIInChI=1S/C16H13FN4OS/c1-22-14-4-2-3-12(9-14)15-19-20-16(23)21(15)18-10-11-5-7-13(17)8-6-11/h2-10H,1H3,(H,20,23)/b18-10+
InChIKeyYHPIZBUPUNUDOD-VCHYOVAHSA-N
XLogP3.64
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.64
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-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6887032
3-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
3-(3-methoxyphenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425160
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425200
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6859269
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6884907
3-(3-ethoxyphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6270273
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238675
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238840

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 6878402) is 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(F)cc2)c1.
What is the InChIKey of 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YHPIZBUPUNUDOD-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-22-14-4-2-3-12(9-14)15-19-20-16(23)21(15)18-10-11-5-7-13(17)8-6-11/h2-10H,1H3,(H,20,23)/b18-10+.
What are the key properties of 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 328.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6878402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).