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

C17H14FN5O3S — CID 51286200

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine
SMILESC=CCn1c(COc2ccccc2F)nnc1Sc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C17H14FN5O3S/c1-2-10-22-15(11-26-14-8-4-3-6-12(14)18)20-21-17(22)27-16-13(23(24)25)7-5-9-19-16/h2-9H,1,10-11H2
InChIKeyLYXCHQZVBBLVQU-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]-3-nitropyridine

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine (PubChem CID 51286200) 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]-3-nitropyridine.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine
PubChem CID51286200
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]-3-nitropyridine
SMILESC=CCn1c(COc2ccccc2F)nnc1Sc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C17H14FN5O3S/c1-2-10-22-15(11-26-14-8-4-3-6-12(14)18)20-21-17(22)27-16-13(23(24)25)7-5-9-19-16/h2-9H,1,10-11H2
InChIKeyLYXCHQZVBBLVQU-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'}

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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]-3-nitropyridine?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine (CID 51286200) is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine is C=CCn1c(COc2ccccc2F)nnc1Sc1ncccc1[N+](=O)[O-].
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine?
The InChIKey is LYXCHQZVBBLVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3S/c1-2-10-22-15(11-26-14-8-4-3-6-12(14)18)20-21-17(22)27-16-13(23(24)25)7-5-9-19-16/h2-9H,1,10-11H2.
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-nitropyridine?
2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-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]-3-nitropyridine is sourced from PubChem (CID 51286200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).