1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline

C17H11FN4 — CID 15957275

IUPAC1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline
SMILESFc1ccccc1-c1n[nH]c(-c2nccc3ccccc23)n1
InChIInChI=1S/C17H11FN4/c18-14-8-4-3-7-13(14)16-20-17(22-21-16)15-12-6-2-1-5-11(12)9-10-19-15/h1-10H,(H,20,21,22)
InChIKeyWGJDDMSCNRWAQG-UHFFFAOYSA-N
MW290.30 g/mol
LogP3.83
Rot. Bonds2

About 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline

1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline (PubChem CID 15957275) has the molecular formula C17H11FN4 and a molecular weight of 290.30 g/mol. Its IUPAC name is 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline.

Molecular Properties

Compound Name1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline
PubChem CID15957275
Molecular FormulaC17H11FN4
Molecular Weight290.30 g/mol
Exact Mass290.10
IUPAC Name1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline
SMILESFc1ccccc1-c1n[nH]c(-c2nccc3ccccc23)n1
InChIInChI=1S/C17H11FN4/c18-14-8-4-3-7-13(14)16-20-17(22-21-16)15-12-6-2-1-5-11(12)9-10-19-15/h1-10H,(H,20,21,22)
InChIKeyWGJDDMSCNRWAQG-UHFFFAOYSA-N
XLogP3.83
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline?
The IUPAC name of 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline (CID 15957275) is 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline.
What is the SMILES notation for 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline?
The canonical SMILES for 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline is Fc1ccccc1-c1n[nH]c(-c2nccc3ccccc23)n1.
What is the InChIKey of 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline?
The InChIKey is WGJDDMSCNRWAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4/c18-14-8-4-3-7-13(14)16-20-17(22-21-16)15-12-6-2-1-5-11(12)9-10-19-15/h1-10H,(H,20,21,22).
What are the key properties of 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline?
1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline has a molecular weight of 290.30 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]isoquinoline is sourced from PubChem (CID 15957275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).