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CAS 212201-70-2 4H-1,2,4-Triazole-4-carboxaMide, 1-(2,4-dichlorophenyl) -N-(2,4-difluorophenyl)-1,5-dihydro-N-(1-Methylethyl)- 5-oxo- molecular structure lightbox
CAS RN: 212201-70-2

4H-1,2,4-Triazole-4-carboxaMide, 1-(2,4-dichlorophenyl) -N-(2,4-difluorophenyl)-1,5-dihydro-N-(1-Methylethyl)- 5-oxo-

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Batchno.20250113 10mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS212201-70-2
  • Purity/Analytical Methods: >99.0%
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212201-70-2 / 1-(2,4-dichlorophenyl)-N-(2,4-difluorophenyl)-5-oxo-N-propan-2-yl-1,2,4-triazole-4-carboxamide

Standard CAS: 212201-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212201-70-2
Multi CAS
No
Molecular Formula
C18H14Cl2F2N4O2
Molecular Weight
427.200000
Exact Mass
426.046187
SMILES
CC(C)N(C1=C(C=C(C=C1)F)F)C(=O)N2C=NN(C2=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H14Cl2F2N4O2/c1-10(2)25(16-6-4-12(21)8-14(16)22)17(27)24-9-23-26(18(24)28)15-5-3-11(19)7-13(15)20/h3-10H,1-2H3
InChIKey
DHYXNIKICPUXJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
17
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
102.61
TPSA
60.13

LogP / Solubility

WLOGP
4.5
MLOGP
3.99
XLogP3
4.7
Consensus LogP
4.4
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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