7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

C25H22ClN5O2S — CID 16956287

IUPAC7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(C)cc(C)c2)c2cc(Cl)ccc23)cc1
InChIInChI=1S/C25H22ClN5O2S/c1-4-17-5-8-20(9-6-17)34(32,33)25-24-28-23(27-19-12-15(2)11-16(3)13-19)21-14-18(26)7-10-22(21)31(24)30-29-25/h5-14H,4H2,1-3H3,(H,27,28)
InChIKeyZZTKEGIWZCLPIV-UHFFFAOYSA-N
MW492.00 g/mol
LogP5.69
Rot. Bonds5

About 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine

7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (PubChem CID 16956287) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
PubChem CID16956287
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC Name7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine
SMILESCCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(C)cc(C)c2)c2cc(Cl)ccc23)cc1
InChIInChI=1S/C25H22ClN5O2S/c1-4-17-5-8-20(9-6-17)34(32,33)25-24-28-23(27-19-12-15(2)11-16(3)13-19)21-14-18(26)7-10-22(21)31(24)30-29-25/h5-14H,4H2,1-3H3,(H,27,28)
InChIKeyZZTKEGIWZCLPIV-UHFFFAOYSA-N
XLogP5.69
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-N-methyl-N-[3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-yl]amine
CID 2136426
3-(benzenesulfonyl)-N-propan-2-yltriazolo[1,5-a]quinazolin-5-amine
CID 2136382
3-(Benzenesulfonyl)-N-(2-methylcyclohexyl)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 18559434
3-(benzenesulfonyl)-N-benzyltriazolo[1,5-a]quinazolin-5-amine
CID 20878431
N-(2-chlorobenzyl)-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 20878435
3-(Benzenesulfonyl)-N-(butan-2-YL)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 20878443
N-cyclopentyl-3-(phenylsulfonyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 2136385
3-[(4-chlorophenyl)sulfonyl]-N-(1-phenylethyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 16815532
3-[(4-methylphenyl)sulfonyl]-N-(2-phenylpropyl)[1,2,3]triazolo[1,5-a]quinazolin-5-amine
CID 18559154
N-Benzyl-3-(3,4-dimethylbenzenesulfonyl)-N-ethyl-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 18559420
3-(2,5-Dimethylbenzenesulfonyl)-N-(2-ethylphenyl)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 18559732
3-(4-Bromobenzenesulfonyl)-N-(2,3-dimethylphenyl)-[1,2,3]triazolo[1,5-A]quinazolin-5-amine
CID 18560433

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine (CID 16956287) is 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(C)cc(C)c2)c2cc(Cl)ccc23)cc1.
What is the InChIKey of 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
The InChIKey is ZZTKEGIWZCLPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-4-17-5-8-20(9-6-17)34(32,33)25-24-28-23(27-19-12-15(2)11-16(3)13-19)21-14-18(26)7-10-22(21)31(24)30-29-25/h5-14H,4H2,1-3H3,(H,27,28).
What are the key properties of 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine?
7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine has a molecular weight of 492.00 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)sulfonyltriazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 16956287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).