5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C21H16F2N4O — CID 147445154

IUPAC5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESFc1ccccc1-c1cnc(CCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H16F2N4O/c22-17-4-2-1-3-13(17)16-11-24-20(27-12-25-26-21(16)27)8-5-14-15-9-10-28-19(15)7-6-18(14)23/h1-4,6-7,11-12H,5,8-10H2
InChIKeyDWZBBJYTGLKXDP-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.79
Rot. Bonds4

About 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 147445154) has the molecular formula C21H16F2N4O and a molecular weight of 378.38 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID147445154
Molecular FormulaC21H16F2N4O
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESFc1ccccc1-c1cnc(CCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C21H16F2N4O/c22-17-4-2-1-3-13(17)16-11-24-20(27-12-25-26-21(16)27)8-5-14-15-9-10-28-19(15)7-6-18(14)23/h1-4,6-7,11-12H,5,8-10H2
InChIKeyDWZBBJYTGLKXDP-UHFFFAOYSA-N
XLogP3.79
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 147445154) is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is Fc1ccccc1-c1cnc(CCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is DWZBBJYTGLKXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O/c22-17-4-2-1-3-13(17)16-11-24-20(27-12-25-26-21(16)27)8-5-14-15-9-10-28-19(15)7-6-18(14)23/h1-4,6-7,11-12H,5,8-10H2.
What are the key properties of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 378.38 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 147445154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).