3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine

C25H22BrN5O2S — CID 94850602

IUPAC3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine
SMILESC[C@H](CCc1ccccc1)Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12
InChIInChI=1S/C25H22BrN5O2S/c1-17(11-12-18-7-3-2-4-8-18)27-23-21-9-5-6-10-22(21)31-24(28-23)25(29-30-31)34(32,33)20-15-13-19(26)14-16-20/h2-10,13-17H,11-12H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyMZJXBHARXFJIFC-QGZVFWFLSA-N
MW536.46 g/mol
LogP5.31
Rot. Bonds7

About 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine

3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 94850602) has the molecular formula C25H22BrN5O2S and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID94850602
Molecular FormulaC25H22BrN5O2S
Molecular Weight536.46 g/mol
Exact Mass535.07
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine
SMILESC[C@H](CCc1ccccc1)Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12
InChIInChI=1S/C25H22BrN5O2S/c1-17(11-12-18-7-3-2-4-8-18)27-23-21-9-5-6-10-22(21)31-24(28-23)25(29-30-31)34(32,33)20-15-13-19(26)14-16-20/h2-10,13-17H,11-12H2,1H3,(H,27,28)/t17-/m1/s1
InChIKeyMZJXBHARXFJIFC-QGZVFWFLSA-N
XLogP5.31
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine (CID 94850602) is 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine is C[C@H](CCc1ccccc1)Nc1nc2c(S(=O)(=O)c3ccc(Br)cc3)nnn2c2ccccc12.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is MZJXBHARXFJIFC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22BrN5O2S/c1-17(11-12-18-7-3-2-4-8-18)27-23-21-9-5-6-10-22(21)31-24(28-23)25(29-30-31)34(32,33)20-15-13-19(26)14-16-20/h2-10,13-17H,11-12H2,1H3,(H,27,28)/t17-/m1/s1.
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine?
3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 536.46 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonyl-N-[(2R)-4-phenylbutan-2-yl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 94850602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).