3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C15H14FN5O — CID 167970423

IUPAC3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESFc1ccc(-c2cn(Cc3noc4c3CCCC4)nn2)nc1
InChIInChI=1S/C15H14FN5O/c16-10-5-6-12(17-7-10)14-9-21(20-18-14)8-13-11-3-1-2-4-15(11)22-19-13/h5-7,9H,1-4,8H2
InChIKeyFFFXEEUMEIESDF-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.39
Rot. Bonds3

About 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 167970423) has the molecular formula C15H14FN5O and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID167970423
Molecular FormulaC15H14FN5O
Molecular Weight299.31 g/mol
Exact Mass299.12
IUPAC Name3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESFc1ccc(-c2cn(Cc3noc4c3CCCC4)nn2)nc1
InChIInChI=1S/C15H14FN5O/c16-10-5-6-12(17-7-10)14-9-21(20-18-14)8-13-11-3-1-2-4-15(11)22-19-13/h5-7,9H,1-4,8H2
InChIKeyFFFXEEUMEIESDF-UHFFFAOYSA-N
XLogP2.39
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 167970423) is 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is Fc1ccc(-c2cn(Cc3noc4c3CCCC4)nn2)nc1.
What is the InChIKey of 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is FFFXEEUMEIESDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O/c16-10-5-6-12(17-7-10)14-9-21(20-18-14)8-13-11-3-1-2-4-15(11)22-19-13/h5-7,9H,1-4,8H2.
What are the key properties of 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 299.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-fluoro-2-pyridinyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 167970423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).