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

C23H21FN4O3S — CID 147310679

IUPAC5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc(S(C)(=O)=O)ccc1-c1cnc(CCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H21FN4O3S/c1-14-11-15(32(2,29)30)3-4-16(14)19-12-25-22(28-13-26-27-23(19)28)8-5-17-18-9-10-31-21(18)7-6-20(17)24/h3-4,6-7,11-13H,5,8-10H2,1-2H3
InChIKeyCXWWKJDHIHOSIJ-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.36
Rot. Bonds5

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

5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 147310679) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[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-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID147310679
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cc(S(C)(=O)=O)ccc1-c1cnc(CCc2c(F)ccc3c2CCO3)n2cnnc12
InChIInChI=1S/C23H21FN4O3S/c1-14-11-15(32(2,29)30)3-4-16(14)19-12-25-22(28-13-26-27-23(19)28)8-5-17-18-9-10-31-21(18)7-6-20(17)24/h3-4,6-7,11-13H,5,8-10H2,1-2H3
InChIKeyCXWWKJDHIHOSIJ-UHFFFAOYSA-N
XLogP3.36
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Darigabat
CID 76287260
US9580437, Example 12
CID 121433042
8-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 168271957
7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-propan-2-ylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218012
7-Ethyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90218025
4-[3-(4-Cyclopropylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
CID 90218258
4-[6-[4-[2-(1-Pyrrolidinyl)ethoxy]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-1-naphthalenesulfonamide
CID 118664894
3-(4-Methoxyphenyl)-6-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1481811
7-Ethyl-4-[4-fluoro-3-[2-methoxy-4-(oxetan-3-ylsulfonyl)phenyl]phenyl]imidazo[4,5-c]pyridazine
CID 155511716
7-Ethyl-4-[3-(3-ethylsulfonylphenoxy)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 155525243
4-[3-(2-Ethoxy-4-ethylsulfonylphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
CID 155567390
7-Cyclopropyl-4-[4-fluoro-3-(2-methoxy-4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90217630

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[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-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 147310679) is 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[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-methyl-4-methylsulfonylphenyl)-[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-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1cc(S(C)(=O)=O)ccc1-c1cnc(CCc2c(F)ccc3c2CCO3)n2cnnc12.
What is the InChIKey of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is CXWWKJDHIHOSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-14-11-15(32(2,29)30)3-4-16(14)19-12-25-22(28-13-26-27-23(19)28)8-5-17-18-9-10-31-21(18)7-6-20(17)24/h3-4,6-7,11-13H,5,8-10H2,1-2H3.
What are the key properties of 5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-8-(2-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 452.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-methyl-4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 147310679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).