3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C17H12FN5O2S — CID 6881403

IUPAC3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C17H12FN5O2S/c18-14-9-3-2-8-13(14)16-20-21-17(26)22(16)19-11-5-7-12-6-1-4-10-15(12)23(24)25/h1-11H,(H,21,26)/b7-5+,19-11+
InChIKeyNJMIJFATLCHSHR-SPJXWURQSA-N
MW369.38 g/mol
LogP4.20
Rot. Bonds5

About 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6881403) has the molecular formula C17H12FN5O2S and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6881403
Molecular FormulaC17H12FN5O2S
Molecular Weight369.38 g/mol
Exact Mass369.07
IUPAC Name3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S
InChIInChI=1S/C17H12FN5O2S/c18-14-9-3-2-8-13(14)16-20-21-17(26)22(16)19-11-5-7-12-6-1-4-10-15(12)23(24)25/h1-11H,(H,21,26)/b7-5+,19-11+
InChIKeyNJMIJFATLCHSHR-SPJXWURQSA-N
XLogP4.20
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-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

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6881403) is 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(-c2ccccc2F)n[nH]c1=S.
What is the InChIKey of 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NJMIJFATLCHSHR-SPJXWURQSA-N. The full InChI is InChI=1S/C17H12FN5O2S/c18-14-9-3-2-8-13(14)16-20-21-17(26)22(16)19-11-5-7-12-6-1-4-10-15(12)23(24)25/h1-11H,(H,21,26)/b7-5+,19-11+.
What are the key properties of 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 369.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6881403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).