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

C15H10ClFN4S — CID 6859342

IUPAC3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C15H10ClFN4S/c16-12-6-3-5-10(8-12)14-19-20-15(22)21(14)18-9-11-4-1-2-7-13(11)17/h1-9H,(H,20,22)/b18-9+
InChIKeyWTLZHZYPJOIUFF-GIJQJNRQSA-N
MW332.79 g/mol
LogP4.28
Rot. Bonds3

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

3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6859342) has the molecular formula C15H10ClFN4S and a molecular weight of 332.79 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6859342
Molecular FormulaC15H10ClFN4S
Molecular Weight332.79 g/mol
Exact Mass332.03
IUPAC Name3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C15H10ClFN4S/c16-12-6-3-5-10(8-12)14-19-20-15(22)21(14)18-9-11-4-1-2-7-13(11)17/h1-9H,(H,20,22)/b18-9+
InChIKeyWTLZHZYPJOIUFF-GIJQJNRQSA-N
XLogP4.28
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.28
H-Bond Donors ≤ 51
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

3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390394
3-(3-chlorophenyl)-4-[(2,6-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3791033
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
3-(3-chlorophenyl)-4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136899008
4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18285193
4-[(2-fluorophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1416645
3-[4-(dimethylamino)phenyl]-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425413
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
3-(3-chlorophenyl)-4-[(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 929619

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6859342) is 3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Fc1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WTLZHZYPJOIUFF-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H10ClFN4S/c16-12-6-3-5-10(8-12)14-19-20-15(22)21(14)18-9-11-4-1-2-7-13(11)17/h1-9H,(H,20,22)/b18-9+.
What are the key properties of 3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 332.79 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).