5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole

C15H11FN4 — CID 66598213

IUPAC5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole
SMILESFc1ccc2nn(CCC#Cc3ccccn3)nc2c1
InChIInChI=1S/C15H11FN4/c16-12-7-8-14-15(11-12)19-20(18-14)10-4-2-6-13-5-1-3-9-17-13/h1,3,5,7-9,11H,4,10H2
InChIKeyLYMSGDQEICTGPS-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.41
Rot. Bonds2

About 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole

5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole (PubChem CID 66598213) has the molecular formula C15H11FN4 and a molecular weight of 266.28 g/mol. Its IUPAC name is 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole.

Molecular Properties

Compound Name5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole
PubChem CID66598213
Molecular FormulaC15H11FN4
Molecular Weight266.28 g/mol
Exact Mass266.10
IUPAC Name5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole
SMILESFc1ccc2nn(CCC#Cc3ccccn3)nc2c1
InChIInChI=1S/C15H11FN4/c16-12-7-8-14-15(11-12)19-20(18-14)10-4-2-6-13-5-1-3-9-17-13/h1,3,5,7-9,11H,4,10H2
InChIKeyLYMSGDQEICTGPS-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 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?
The IUPAC name of 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole (CID 66598213) is 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole.
What is the SMILES notation for 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?
The canonical SMILES for 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole is Fc1ccc2nn(CCC#Cc3ccccn3)nc2c1.
What is the InChIKey of 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?
The InChIKey is LYMSGDQEICTGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4/c16-12-7-8-14-15(11-12)19-20(18-14)10-4-2-6-13-5-1-3-9-17-13/h1,3,5,7-9,11H,4,10H2.
What are the key properties of 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?
5-fluoro-2-(4-pyridin-2-ylbut-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 5-fluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole is sourced from PubChem (CID 66598213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).