N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

C21H23N5O2S — CID 51427047

IUPACN-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCC[C@H](C)Nc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12
InChIInChI=1S/C21H23N5O2S/c1-5-15(4)22-19-16-8-6-7-9-17(16)26-20(23-19)21(24-25-26)29(27,28)18-12-13(2)10-11-14(18)3/h6-12,15H,5H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeySJRHGLWXGPQLCE-HNNXBMFYSA-N
MW409.52 g/mol
LogP3.94
Rot. Bonds5

About N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 51427047) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID51427047
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCC[C@H](C)Nc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12
InChIInChI=1S/C21H23N5O2S/c1-5-15(4)22-19-16-8-6-7-9-17(16)26-20(23-19)21(24-25-26)29(27,28)18-12-13(2)10-11-14(18)3/h6-12,15H,5H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeySJRHGLWXGPQLCE-HNNXBMFYSA-N
XLogP3.94
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,5-dimethylphenyl)sulfonyl-N-(2-methylcyclohexyl)triazolo[1,5-a]quinazolin-5-amine
CID 20878526
3-(4-methylphenyl)sulfonyl-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine
CID 7470701
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878523
N-(2-phenylethyl)-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878552
3-(4-methylphenyl)sulfonyl-N-[(1S)-1-phenylethyl]triazolo[1,5-a]quinazolin-5-amine
CID 51605746
3-(3,4-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 20878487
N-benzyl-3-(2,4,6-trimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878535
N-(3,4-dimethylphenyl)-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878563
N-benzyl-3-(4-methylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
CID 20878453
3-(3,4-dimethylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]triazolo[1,5-a]quinazolin-5-amine
CID 71699747
3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine
CID 94850602
3-(4-bromophenyl)sulfonyl-N-(4-phenylbutan-2-yl)triazolo[1,5-a]quinazolin-5-amine
CID 18590261

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 51427047) is N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is CC[C@H](C)Nc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is SJRHGLWXGPQLCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-5-15(4)22-19-16-8-6-7-9-17(16)26-20(23-19)21(24-25-26)29(27,28)18-12-13(2)10-11-14(18)3/h6-12,15H,5H2,1-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 409.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 51427047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).