![CAS 91616-36-3 (2-METHYL-2H-[1,2,4]TRIAZOL-3-YL)-METHANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/91616-36-3.gif)
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
91616-36-3 / (2-methyl-1,2,4-triazol-3-yl)methanol
Basic Information
CAS
91616-36-3
Multi CAS
No
Molecular Formula
C4H7N3O
Molecular Weight
113.120000
Exact Mass
113.058912
InChI
InChI=1S/C4H7N3O/c1-7-4(2-8)5-3-6-7/h3,8H,2H2,1H3
InChIKey
QUAQZVSGXQVIEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
26.93
TPSA
50.94
LogP / Solubility
WLOGP
-0.69
MLOGP
-0.62
XLogP3
-0.8
Consensus LogP
-0.7
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
0.01
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.06
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
4-(3-NITROPHENYLSULFONYL)MORPHOLINE
- CAS RN: 91619-33-9
- Product Code: starshine_CAS91619-33-9
- Purity/Analytical method: >99.0%
-
-
-
-
Benzeneacetic acid, 4-broMo-.alpha.-forMyl-, ethyl ester
- CAS RN: 91632-23-4
- Product Code: SSC-204958
-
