![CAS 1257633-68-3 1H-1,2,3-Triazole-4-methanamine, 1-(1,1-dimethylethyl)-N-[[1-(1,1-dimethylethyl)-1H-1,2,3-triazol-4-yl]methyl]-N-2-propyn-1-yl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1257633-68-3.gif)
CAS RN: 1257633-68-3
1H-1,2,3-Triazole-4-methanamine, 1-(1,1-dimethylethyl)-N-[[1-(1,1-dimethylethyl)-1H-1,2,3-triazol-4-yl]methyl]-N-2-propyn-1-yl-
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250824 | 25mg / 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1257633-68-3
- Purity/Analytical Methods: >99.0%
1257633-68-3 / N,N-bis[(1-tert-butyltriazol-4-yl)methyl]prop-2-yn-1-amine
Basic Information
CAS
1257633-68-3
Multi CAS
No
Molecular Formula
C17H27N7
Molecular Weight
329.400000
Exact Mass
329.232794
SMILES
CC(C)(C)N1C=C(N=N1)CN(CC#C)CC2=CN(N=N2)C(C)(C)C
InChI
InChI=1S/C17H27N7/c1-8-9-22(10-14-12-23(20-18-14)16(2,3)4)11-15-13-24(21-19-15)17(5,6)7/h1,12-13H,9-11H2,2-7H3
InChIKey
WSIUYLVNXKDLOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.65
Rotatable bonds
5
H-bond acceptors
7
Molar refractivity
92.98
TPSA
64.66
LogP / Solubility
WLOGP
2.01
MLOGP
1.79
XLogP3
0.8
Consensus LogP
1.53
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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