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

C15H11FN4S — CID 6865934

IUPAC4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H11FN4S/c16-13-9-5-4-8-12(13)10-17-20-14(18-19-15(20)21)11-6-2-1-3-7-11/h1-10H,(H,19,21)/b17-10+
InChIKeyHRZQDFFFRVKSRI-LICLKQGHSA-N
MW298.35 g/mol
LogP3.63
Rot. Bonds3

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

4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 6865934) has the molecular formula C15H11FN4S and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID6865934
Molecular FormulaC15H11FN4S
Molecular Weight298.35 g/mol
Exact Mass298.07
IUPAC Name4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C15H11FN4S/c16-13-9-5-4-8-12(13)10-17-20-14(18-19-15(20)21)11-6-2-1-3-7-11/h1-10H,(H,19,21)/b17-10+
InChIKeyHRZQDFFFRVKSRI-LICLKQGHSA-N
XLogP3.63
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.63
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'}

Analyze 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390394
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 18285193
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859342
3-[4-(dimethylamino)phenyl]-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425413
4-[(2-fluorophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1416645
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390452
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
4-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19580858

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 6865934) is 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Fc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HRZQDFFFRVKSRI-LICLKQGHSA-N. The full InChI is InChI=1S/C15H11FN4S/c16-13-9-5-4-8-12(13)10-17-20-14(18-19-15(20)21)11-6-2-1-3-7-11/h1-10H,(H,19,21)/b17-10+.
What are the key properties of 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 298.35 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6865934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).