2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole

C15H11FN4 — CID 66598094

IUPAC2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole
SMILESFc1cccnc1C#CCCn1nc2ccccc2n1
InChIInChI=1S/C15H11FN4/c16-12-6-5-10-17-13(12)7-3-4-11-20-18-14-8-1-2-9-15(14)19-20/h1-2,5-6,8-10H,4,11H2
InChIKeyIBEBGAXLVKKKRQ-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.41
Rot. Bonds2

About 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole

2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole (PubChem CID 66598094) has the molecular formula C15H11FN4 and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole.

Molecular Properties

Compound Name2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole
PubChem CID66598094
Molecular FormulaC15H11FN4
Molecular Weight266.28 g/mol
Exact Mass266.10
IUPAC Name2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole
SMILESFc1cccnc1C#CCCn1nc2ccccc2n1
InChIInChI=1S/C15H11FN4/c16-12-6-5-10-17-13(12)7-3-4-11-20-18-14-8-1-2-9-15(14)19-20/h1-2,5-6,8-10H,4,11H2
InChIKeyIBEBGAXLVKKKRQ-UHFFFAOYSA-N
XLogP2.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.41
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 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole?
The IUPAC name of 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole (CID 66598094) is 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole.
What is the SMILES notation for 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole?
The canonical SMILES for 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole is Fc1cccnc1C#CCCn1nc2ccccc2n1.
What is the InChIKey of 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole?
The InChIKey is IBEBGAXLVKKKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4/c16-12-6-5-10-17-13(12)7-3-4-11-20-18-14-8-1-2-9-15(14)19-20/h1-2,5-6,8-10H,4,11H2.
What are the key properties of 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole?
2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole has a molecular weight of 266.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-2-pyridinyl)but-3-ynyl]benzotriazole is sourced from PubChem (CID 66598094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).