CAS RN: 1000673-59-5
3-(2-Chloroethyl)-5-(1H-1,2,4-triazol-1-ylMethyl)-1H-indole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250128 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1000673-59-5
- Purity/Analytical Methods: >99.0%
1000673-59-5 / 3-(2-chloroethyl)-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
1000673-59-5 | 3-(2-Chloroethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole | 5-((1H-1,2,4-Triazol-1-yl)methyl)-3-(2-chloroethyl)-1H-indole
Basic Information
CAS
1000673-59-5
Multi CAS
No
Molecular Formula
C13H13ClN4
Molecular Weight
260.720000
Exact Mass
260.082874
SMILES
C1=CC2=C(C=C1CN3C=NC=N3)C(=CN2)CCCl
InChI
InChI=1S/C13H13ClN4/c14-4-3-11-6-16-13-2-1-10(5-12(11)13)7-18-9-15-8-17-18/h1-2,5-6,8-9,16H,3-4,7H2
InChIKey
DBXSXTJZLPJJHE-UHFFFAOYSA-N
Synonyms
1000673-59-5
3-(2-Chloroethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indole
5-((1H-1,2,4-Triazol-1-yl)methyl)-3-(2-chloroethyl)-1H-indole
Des(dimethylamino)chlororizatriptan
Rizatriptan EP Impurity G
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
14
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.85
TPSA
46.5
LogP / Solubility
WLOGP
2.59
MLOGP
2.29
XLogP3
2.6
Consensus LogP
2.49
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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