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

C21H13ClFN5O2S — CID 2137386

IUPAC3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(Nc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C21H13ClFN5O2S/c22-13-5-11-16(12-6-13)31(29,30)21-20-25-19(24-15-9-7-14(23)8-10-15)17-3-1-2-4-18(17)28(20)27-26-21/h1-12H,(H,24,25)
InChIKeyKNKQFSQACFUSTG-UHFFFAOYSA-N
MW453.89 g/mol
LogP4.65
Rot. Bonds4

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

3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2137386) has the molecular formula C21H13ClFN5O2S and a molecular weight of 453.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID2137386
Molecular FormulaC21H13ClFN5O2S
Molecular Weight453.89 g/mol
Exact Mass453.05
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESO=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(Nc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C21H13ClFN5O2S/c22-13-5-11-16(12-6-13)31(29,30)21-20-25-19(24-15-9-7-14(23)8-10-15)17-3-1-2-4-18(17)28(20)27-26-21/h1-12H,(H,24,25)
InChIKeyKNKQFSQACFUSTG-UHFFFAOYSA-N
XLogP4.65
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine (CID 2137386) is 3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine is O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(Nc1ccc(F)cc1)c1ccccc12.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is KNKQFSQACFUSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O2S/c22-13-5-11-16(12-6-13)31(29,30)21-20-25-19(24-15-9-7-14(23)8-10-15)17-3-1-2-4-18(17)28(20)27-26-21/h1-12H,(H,24,25).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?
3-(4-chlorophenyl)sulfonyl-N-(4-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 453.89 g/mol, XLogP of 4.65, 4 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)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2137386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).