2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C17H14FN5O3S — CID 31255467

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESC=CCn1c(COc2ccccc2F)nnc1Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H14FN5O3S/c1-2-9-22-15(11-26-14-6-4-3-5-13(14)18)20-21-17(22)27-16-8-7-12(10-19-16)23(24)25/h2-8,10H,1,9,11H2
InChIKeyVBTJVOAIHCLGIS-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.64
Rot. Bonds8

About 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 31255467) has the molecular formula C17H14FN5O3S and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID31255467
Molecular FormulaC17H14FN5O3S
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESC=CCn1c(COc2ccccc2F)nnc1Sc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H14FN5O3S/c1-2-9-22-15(11-26-14-6-4-3-5-13(14)18)20-21-17(22)27-16-8-7-12(10-19-16)23(24)25/h2-8,10H,1,9,11H2
InChIKeyVBTJVOAIHCLGIS-UHFFFAOYSA-N
XLogP3.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine 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 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 31255467) is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is C=CCn1c(COc2ccccc2F)nnc1Sc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is VBTJVOAIHCLGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c1-2-9-22-15(11-26-14-6-4-3-5-13(14)18)20-21-17(22)27-16-8-7-12(10-19-16)23(24)25/h2-8,10H,1,9,11H2.
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 387.40 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 31255467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).