CAS RN: 1671-85-8
2-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)pyridine
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS1671-85-8
- Purity/Analytical Methods: >99.0%
1671-85-8 / 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridine
Basic Information
CAS
1671-85-8
Multi CAS
No
Molecular Formula
C12H9N5
Molecular Weight
223.230000
Exact Mass
223.085795
SMILES
C1=CC=NC(=C1)C2=NC(=NN2)C3=CC=CC=N3
InChI
InChI=1S/C12H9N5/c1-3-7-13-9(5-1)11-15-12(17-16-11)10-6-2-4-8-14-10/h1-8H,(H,15,16,17)
InChIKey
TUASFNZQWJGIHZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
17
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.84
TPSA
67.35
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
1.2
Consensus LogP
1.61
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
1,2,4,5-Tetrazine,1,4-dihydro-3,6-di-2-pyridinyl-
- CAS RN: 1671-86-9
- Product Code: starshine_CAS1671-86-9
- Purity/Analytical method: >99.0%
-
4-AMINO-3,5-DI-2-PYRIDYL-4H-1,2,4-TRIAZOLE
- CAS RN: 1671-88-1
- Product Code: starshine_CAS1671-88-1
- Purity/Analytical method: >99.0%
-
-
-
4-HYDROXYANTIPYRINE
- CAS RN: 1672-63-5
- Product Code: starshine_CAS1672-63-5
- Purity/Analytical method: >99.0%
-
