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

C21H15FN4OS — CID 9238840

IUPAC3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-c2n[nH]c(=S)n2/N=C\c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C21H15FN4OS/c22-17-8-5-7-16(13-17)20-24-25-21(28)26(20)23-14-15-6-4-11-19(12-15)27-18-9-2-1-3-10-18/h1-14H,(H,25,28)/b23-14-
InChIKeyAMDANCPYQPXLSH-UCQKPKSFSA-N
MW390.44 g/mol
LogP5.42
Rot. Bonds5

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

3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9238840) has the molecular formula C21H15FN4OS and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9238840
Molecular FormulaC21H15FN4OS
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-c2n[nH]c(=S)n2/N=C\c2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C21H15FN4OS/c22-17-8-5-7-16(13-17)20-24-25-21(28)26(20)23-14-15-6-4-11-19(12-15)27-18-9-2-1-3-10-18/h1-14H,(H,25,28)/b23-14-
InChIKeyAMDANCPYQPXLSH-UCQKPKSFSA-N
XLogP5.42
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.42
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-(3-ethoxyphenyl)-4-[(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 950703
4-[(E)-(3-fluorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6879869
3-(3-fluorophenyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238505
4-[(E)-(3-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858323
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878402
3-(3-fluorophenyl)-4-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238675
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409
3-(3-methylphenyl)-4-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879587
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135557592
3-(3-methylphenyl)-4-[(3-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929573

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9238840) is 3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Fc1cccc(-c2n[nH]c(=S)n2/N=C\c2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of 3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is AMDANCPYQPXLSH-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H15FN4OS/c22-17-8-5-7-16(13-17)20-24-25-21(28)26(20)23-14-15-6-4-11-19(12-15)27-18-9-2-1-3-10-18/h1-14H,(H,25,28)/b23-14-.
What are the key properties of 3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 390.44 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9238840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).