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

C21H15ClF2N4O — CID 146765436

IUPAC8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESFc1ccc(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)c(Cl)c1
InChIInChI=1S/C21H15ClF2N4O/c22-17-9-12(23)1-2-13(17)16-10-25-20(28-11-26-27-21(16)28)6-3-14-15-7-8-29-19(15)5-4-18(14)24/h1-2,4-5,9-11H,3,6-8H2
InChIKeyRQNHQJUNJDFOCY-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.44
Rot. Bonds4

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

8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 146765436) has the molecular formula C21H15ClF2N4O and a molecular weight of 412.83 g/mol. Its IUPAC name is 8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID146765436
Molecular FormulaC21H15ClF2N4O
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESFc1ccc(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)c(Cl)c1
InChIInChI=1S/C21H15ClF2N4O/c22-17-9-12(23)1-2-13(17)16-10-25-20(28-11-26-27-21(16)28)6-3-14-15-7-8-29-19(15)5-4-18(14)24/h1-2,4-5,9-11H,3,6-8H2
InChIKeyRQNHQJUNJDFOCY-UHFFFAOYSA-N
XLogP4.44
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine (CID 146765436) is 8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is Fc1ccc(-c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)c(Cl)c1.
What is the InChIKey of 8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is RQNHQJUNJDFOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O/c22-17-9-12(23)1-2-13(17)16-10-25-20(28-11-26-27-21(16)28)6-3-14-15-7-8-29-19(15)5-4-18(14)24/h1-2,4-5,9-11H,3,6-8H2.
What are the key properties of 8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine?
8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 412.83 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-fluorophenyl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 146765436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).