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

C17H12FN5S — CID 135521473

IUPAC3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C17H12FN5S/c18-13-7-5-11(6-8-13)16-21-22-17(24)23(16)20-10-12-9-19-15-4-2-1-3-14(12)15/h1-10,19H,(H,22,24)/b20-10+
InChIKeyCCUTWJPGHVSDIP-KEBDBYFISA-N
MW337.38 g/mol
LogP4.11
Rot. Bonds3

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

3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135521473) has the molecular formula C17H12FN5S and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135521473
Molecular FormulaC17H12FN5S
Molecular Weight337.38 g/mol
Exact Mass337.08
IUPAC Name3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C17H12FN5S/c18-13-7-5-11(6-8-13)16-21-22-17(24)23(16)20-10-12-9-19-15-4-2-1-3-14(12)15/h1-10,19H,(H,22,24)/b20-10+
InChIKeyCCUTWJPGHVSDIP-KEBDBYFISA-N
XLogP4.11
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole
CID 135743630
5-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11344959
3-(4-Fluorophenyl)-1H-indole
CID 13448901
2-Methyl-1H-indole-3-carbaldehyde thiosemicarbazone
CID 135479715
[(E)-(1-methylindol-3-yl)methylideneamino]thiourea
CID 6872412
(2E)-2-(1H-indol-3-ylmethylidene)hydrazinecarbothioamide
CID 135400404
1H-Indole-3-carbaldehyde N-phenylthiosemicarbazone
CID 135775992
1-cyclohexyl-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 708932
1-(2,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]thiourea
CID 800025
3-(9-carbazolylmethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 2728369
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-prop-2-enylthiourea
CID 6863223
3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5-ol
CID 135412087

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 135521473) is 3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is Fc1ccc(-c2n[nH]c(=S)n2/N=C/c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is CCUTWJPGHVSDIP-KEBDBYFISA-N. The full InChI is InChI=1S/C17H12FN5S/c18-13-7-5-11(6-8-13)16-21-22-17(24)23(16)20-10-12-9-19-15-4-2-1-3-14(12)15/h1-10,19H,(H,22,24)/b20-10+.
What are the key properties of 3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 337.38 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(E)-1H-indol-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135521473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).