5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline

C19H14F2N4 — CID 166360478

IUPAC5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline
SMILESFc1cccc(F)c1CCn1cc(-c2cccc3cnccc23)nn1
InChIInChI=1S/C19H14F2N4/c20-17-5-2-6-18(21)16(17)8-10-25-12-19(23-24-25)15-4-1-3-13-11-22-9-7-14(13)15/h1-7,9,11-12H,8,10H2
InChIKeyRIOOTCKPAXWVDN-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.01
Rot. Bonds4

About 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline

5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline (PubChem CID 166360478) has the molecular formula C19H14F2N4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline.

Molecular Properties

Compound Name5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline
PubChem CID166360478
Molecular FormulaC19H14F2N4
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline
SMILESFc1cccc(F)c1CCn1cc(-c2cccc3cnccc23)nn1
InChIInChI=1S/C19H14F2N4/c20-17-5-2-6-18(21)16(17)8-10-25-12-19(23-24-25)15-4-1-3-13-11-22-9-7-14(13)15/h1-7,9,11-12H,8,10H2
InChIKeyRIOOTCKPAXWVDN-UHFFFAOYSA-N
XLogP4.01
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline?
The IUPAC name of 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline (CID 166360478) is 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline.
What is the SMILES notation for 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline?
The canonical SMILES for 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline is Fc1cccc(F)c1CCn1cc(-c2cccc3cnccc23)nn1.
What is the InChIKey of 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline?
The InChIKey is RIOOTCKPAXWVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4/c20-17-5-2-6-18(21)16(17)8-10-25-12-19(23-24-25)15-4-1-3-13-11-22-9-7-14(13)15/h1-7,9,11-12H,8,10H2.
What are the key properties of 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline?
5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline has a molecular weight of 336.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2,6-difluorophenyl)ethyl]triazol-4-yl]isoquinoline is sourced from PubChem (CID 166360478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).