3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

C22H15ClFN5O2S — CID 2138049

IUPAC3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C22H15ClFN5O2S/c23-15-7-11-17(12-8-15)32(30,31)22-21-26-20(25-13-14-5-9-16(24)10-6-14)18-3-1-2-4-19(18)29(21)28-27-22/h1-12H,13H2,(H,25,26)
InChIKeyTWTDUUZNMLJECH-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.51
Rot. Bonds5

About 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine

3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2138049) has the molecular formula C22H15ClFN5O2S and a molecular weight of 467.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID2138049
Molecular FormulaC22H15ClFN5O2S
Molecular Weight467.91 g/mol
Exact Mass467.06
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C22H15ClFN5O2S/c23-15-7-11-17(12-8-15)32(30,31)22-21-26-20(25-13-14-5-9-16(24)10-6-14)18-3-1-2-4-19(18)29(21)28-27-22/h1-12H,13H2,(H,25,26)
InChIKeyTWTDUUZNMLJECH-UHFFFAOYSA-N
XLogP4.51
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137386
10-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 18590272
N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878453
N-[(4-fluorophenyl)methyl]-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878536
3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878487
3-(4-chlorophenyl)sulfonyl-N-(2,3-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137871
10-(4-chlorophenyl)sulfonyl-N-[(3,5-difluorophenyl)methyl]-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-7-amine
CID 51366240
N-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 71821097
3-(4-chlorophenyl)sulfonyl-N-cycloheptyltriazolo[1,5-a]quinazolin-5-amine
CID 18559418
3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 2137387
3-(4-ethylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878611
N-benzyl-3-(4-chlorophenyl)triazolo[1,5-a]quinazolin-5-amine
CID 20874438

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine (CID 2138049) is 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is TWTDUUZNMLJECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN5O2S/c23-15-7-11-17(12-8-15)32(30,31)22-21-26-20(25-13-14-5-9-16(24)10-6-14)18-3-1-2-4-19(18)29(21)28-27-22/h1-12H,13H2,(H,25,26).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine?
3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 467.91 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2138049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).