3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine

C24H21N5O2S — CID 51605746

IUPAC3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H](C)c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C24H21N5O2S/c1-16-12-14-19(15-13-16)32(30,31)24-23-26-22(25-17(2)18-8-4-3-5-9-18)20-10-6-7-11-21(20)29(23)28-27-24/h3-15,17H,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyWFFAIUONGFTTTE-KRWDZBQOSA-N
MW443.53 g/mol
LogP4.59
Rot. Bonds5

About 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine

3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 51605746) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID51605746
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine
SMILESCc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H](C)c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C24H21N5O2S/c1-16-12-14-19(15-13-16)32(30,31)24-23-26-22(25-17(2)18-8-4-3-5-9-18)20-10-6-7-11-21(20)29(23)28-27-24/h3-15,17H,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyWFFAIUONGFTTTE-KRWDZBQOSA-N
XLogP4.59
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine (CID 51605746) is 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine is Cc1ccc(S(=O)(=O)c2nnn3c2nc(N[C@@H](C)c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is WFFAIUONGFTTTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-16-12-14-19(15-13-16)32(30,31)24-23-26-22(25-17(2)18-8-4-3-5-9-18)20-10-6-7-11-21(20)29(23)28-27-24/h3-15,17H,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine?
3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 443.53 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 51605746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).