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CAS 21087-64-9 Metribuzin molecular structure lightbox
CAS RN: 21087-64-9

Metribuzin

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  • Product code: ICTM3383
  • Purity/Analytical Methods: >98.0%(GC)(T)
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21087-64-9 / 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one

Standard CAS: 21087-64-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
21087-64-9
Multi CAS
No
Molecular Formula
C8H14N4OS
Molecular Weight
214.290000
Exact Mass
214.088832
SMILES
CC(C)(C)C1=NN=C(N(C1=O)N)SC
InChI
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3
InChIKey
FOXFZRUHNHCZPX-UHFFFAOYSA-N

Physical Properties

Melting Point
257 °F (NIOSH, 2024) 126.2 °C 125 °C 257 °F
Boiling Point
132 °C @ 2 Pa
Density
1.31 (NIOSH, 2024) - Denser than water; will sink 1.28 @ 20 °C/4 °C 1.28 g/cm³ 1.31
Physical Description
Metribuzin is a colorless crystalline solid. Used as an herbicide. (NIOSH, 2024) Colorless, crystalline solid. [herbicide]; [NIOSH] COLOURLESS-TO-WHITE CRYSTALS WITH CHARACTERISTIC ODOUR. Colorless, crystalline solid. Colorless, crystalline solid. [herbicide]
Appearance
Colorless crytals White crystalline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
56.92
TPSA
73.8

LogP / Solubility

WLOGP
0.37
MLOGP
0.33
XLogP3
1.7
Consensus LogP
0.8
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.76

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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