4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole

C19H20FN3O — CID 164856906

IUPAC4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESFc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C19H20FN3O/c20-18-11-15(7-6-14-4-5-14)8-9-17(18)19-13-23(22-21-19)12-16-3-1-2-10-24-16/h8-9,11,13-14,16H,1-5,10,12H2/t16-/m1/s1
InChIKeyNIYLLVUXAIEICF-MRXNPFEDSA-N
MW325.39 g/mol
LogP3.41
Rot. Bonds3

About 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole

4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole (PubChem CID 164856906) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
PubChem CID164856906
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole
SMILESFc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1
InChIInChI=1S/C19H20FN3O/c20-18-11-15(7-6-14-4-5-14)8-9-17(18)19-13-23(22-21-19)12-16-3-1-2-10-24-16/h8-9,11,13-14,16H,1-5,10,12H2/t16-/m1/s1
InChIKeyNIYLLVUXAIEICF-MRXNPFEDSA-N
XLogP3.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The IUPAC name of 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole (CID 164856906) is 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole.
What is the SMILES notation for 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The canonical SMILES for 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole is Fc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1.
What is the InChIKey of 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
The InChIKey is NIYLLVUXAIEICF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20FN3O/c20-18-11-15(7-6-14-4-5-14)8-9-17(18)19-13-23(22-21-19)12-16-3-1-2-10-24-16/h8-9,11,13-14,16H,1-5,10,12H2/t16-/m1/s1.
What are the key properties of 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole?
4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole has a molecular weight of 325.39 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-[[(2R)-oxan-2-yl]methyl]triazole is sourced from PubChem (CID 164856906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).