4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole

C15H10F2N4 — CID 68954029

IUPAC4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole
SMILESFc1ccc(F)c2nn(CCC#Cc3ccccn3)nc12
InChIInChI=1S/C15H10F2N4/c16-12-7-8-13(17)15-14(12)19-21(20-15)10-4-2-6-11-5-1-3-9-18-11/h1,3,5,7-9H,4,10H2
InChIKeyJLCSCOFGNRRXLJ-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.55
Rot. Bonds2

About 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole

4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole (PubChem CID 68954029) has the molecular formula C15H10F2N4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole.

Molecular Properties

Compound Name4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole
PubChem CID68954029
Molecular FormulaC15H10F2N4
Molecular Weight284.27 g/mol
Exact Mass284.09
IUPAC Name4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole
SMILESFc1ccc(F)c2nn(CCC#Cc3ccccn3)nc12
InChIInChI=1S/C15H10F2N4/c16-12-7-8-13(17)15-14(12)19-21(20-15)10-4-2-6-11-5-1-3-9-18-11/h1,3,5,7-9H,4,10H2
InChIKeyJLCSCOFGNRRXLJ-UHFFFAOYSA-N
XLogP2.55
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.55
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 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?
The IUPAC name of 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole (CID 68954029) is 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole.
What is the SMILES notation for 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?
The canonical SMILES for 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole is Fc1ccc(F)c2nn(CCC#Cc3ccccn3)nc12.
What is the InChIKey of 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?
The InChIKey is JLCSCOFGNRRXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4/c16-12-7-8-13(17)15-14(12)19-21(20-15)10-4-2-6-11-5-1-3-9-18-11/h1,3,5,7-9H,4,10H2.
What are the key properties of 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?
4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole has a molecular weight of 284.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole is sourced from PubChem (CID 68954029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).