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

C23H18ClN5O2S — CID 2137387

IUPAC3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)cc1C
InChIInChI=1S/C23H18ClN5O2S/c1-14-7-10-17(13-15(14)2)25-21-19-5-3-4-6-20(19)29-22(26-21)23(27-28-29)32(30,31)18-11-8-16(24)9-12-18/h3-13H,1-2H3,(H,25,26)
InChIKeyJXDCMMRAXJPMCK-UHFFFAOYSA-N
MW463.95 g/mol
LogP5.12
Rot. Bonds4

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

3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2137387) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID2137387
Molecular FormulaC23H18ClN5O2S
Molecular Weight463.95 g/mol
Exact Mass463.09
IUPAC Name3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)cc1C
InChIInChI=1S/C23H18ClN5O2S/c1-14-7-10-17(13-15(14)2)25-21-19-5-3-4-6-20(19)29-22(26-21)23(27-28-29)32(30,31)18-11-8-16(24)9-12-18/h3-13H,1-2H3,(H,25,26)
InChIKeyJXDCMMRAXJPMCK-UHFFFAOYSA-N
XLogP5.12
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.95
LogP ≤ 55.12
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-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine (CID 2137387) is 3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine is Cc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)cc1C.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is JXDCMMRAXJPMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c1-14-7-10-17(13-15(14)2)25-21-19-5-3-4-6-20(19)29-22(26-21)23(27-28-29)32(30,31)18-11-8-16(24)9-12-18/h3-13H,1-2H3,(H,25,26).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine?
3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 463.95 g/mol, XLogP of 5.12, 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-(3,4-dimethylphenyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2137387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).