ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate

C17H13FN4O4S — CID 169401945

IUPACethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1Sc1ccc(F)cc1
InChIInChI=1S/C17H13FN4O4S/c1-2-26-17(23)16-15(19-21-20-16)13-9-11(22(24)25)5-8-14(13)27-12-6-3-10(18)4-7-12/h3-9H,2H2,1H3,(H,19,20,21)
InChIKeyFKHHBVJIQXHIIG-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.85
Rot. Bonds6

About ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate (PubChem CID 169401945) has the molecular formula C17H13FN4O4S and a molecular weight of 388.38 g/mol. Its IUPAC name is ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
PubChem CID169401945
Molecular FormulaC17H13FN4O4S
Molecular Weight388.38 g/mol
Exact Mass388.06
IUPAC Nameethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1Sc1ccc(F)cc1
InChIInChI=1S/C17H13FN4O4S/c1-2-26-17(23)16-15(19-21-20-16)13-9-11(22(24)25)5-8-14(13)27-12-6-3-10(18)4-7-12/h3-9H,2H2,1H3,(H,19,20,21)
InChIKeyFKHHBVJIQXHIIG-UHFFFAOYSA-N
XLogP3.85
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate 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

ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-[5-nitro-2-(trifluoromethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401461
ethyl 5-(2-hydroxy-3,5-dinitrophenyl)-2H-triazole-4-carboxylate
CID 169400881
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
CID 169401683
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
ethyl 5-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401546
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-[2-(2-chlorophenyl)sulfanylphenyl]-2H-triazole-4-carboxylate
CID 169400307
ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401347

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate (CID 169401945) is ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc([N+](=O)[O-])ccc1Sc1ccc(F)cc1.
What is the InChIKey of ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate?
The InChIKey is FKHHBVJIQXHIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O4S/c1-2-26-17(23)16-15(19-21-20-16)13-9-11(22(24)25)5-8-14(13)27-12-6-3-10(18)4-7-12/h3-9H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).