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CAS 1200443-21-5 3-(4-chlorophenylsulfonyl)-N,N-diethyl-7,8-diMethoxy-[1,2,3]triazolo[1,5-a]quinazolin-5-aMine molecular structure lightbox
CAS RN: 1200443-21-5

3-(4-chlorophenylsulfonyl)-N,N-diethyl-7,8-diMethoxy-[1,2,3]triazolo[1,5-a]quinazolin-5-aMine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250602 5mg / 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1200443-21-5
  • Purity/Analytical Methods: >99.0%
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1200443-21-5 / 3-(4-chlorophenyl)sulfonyl-N,N-diethyl-7,8-dimethoxytriazolo[1,5-a]quinazolin-5-amine

3-(4-chlorophenylsulfonyl)-N,N-diethyl-7,8-dimethoxy-[1,2,3]triazolo[1,5-a]quinazolin-5-amine | 3-((4-chlorophenyl)sulfonyl)-N,N-diethyl-7,8-dimethoxy-[1,2,3]triazolo[1,5-a]quinazolin-5-amine | QC-993

Standard CAS: 1200443-21-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1200443-21-5
Multi CAS
Yes
Molecular Formula
C21H22ClN5O4S
Molecular Weight
475.900000
Exact Mass
475.108103
SMILES
CCN(CC)C1=NC2=C(N=NN2C3=CC(=C(C=C31)OC)OC)S(=O)(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H22ClN5O4S/c1-5-26(6-2)19-15-11-17(30-3)18(31-4)12-16(15)27-20(23-19)21(24-25-27)32(28,29)14-9-7-13(22)8-10-14/h7-12H,5-6H2,1-4H3
InChIKey
TYNZGYMGTTUYKZ-UHFFFAOYSA-N
Synonyms
3-(4-chlorophenylsulfonyl)-N,N-diethyl-7,8-dimethoxy-[1,2,3]triazolo[1,5-a]quinazolin-5-amine 3-((4-chlorophenyl)sulfonyl)-N,N-diethyl-7,8-dimethoxy-[1,2,3]triazolo[1,5-a]quinazolin-5-amine QC-993 Targocil? C21H22ClN5O4S

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
19
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
9
Molar refractivity
121.86
TPSA
98.92

LogP / Solubility

WLOGP
3.63
MLOGP
3.22
XLogP3
4
Consensus LogP
3.62
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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