CAS RN: 1414783-10-0
5-(4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)-1H-tetrazole
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1414783-10-0
- Purity/Analytical Methods: >99.0%
1414783-10-0 / 5-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-2H-tetrazole
Basic Information
CAS
1414783-10-0
Multi CAS
No
Molecular Formula
C10H9N7
Molecular Weight
227.230000
Exact Mass
227.091943
SMILES
C1=CC(=CC=C1CN2C=NC=N2)C3=NNN=N3
InChI
InChI=1S/C10H9N7/c1-3-9(10-13-15-16-14-10)4-2-8(1)5-17-7-11-6-12-17/h1-4,6-7H,5H2,(H,13,14,15,16)
InChIKey
BISMLWVVSZARSV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
16
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
58.74
TPSA
85.17
LogP / Solubility
WLOGP
0.51
MLOGP
0.45
XLogP3
0.8
Consensus LogP
0.59
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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