1-Methyl-1,2,4-triazole

1-Methyl-1,2,4-triazole

Cat. No.: PI6086211

Product Details Other Identifiers Computed Properties
CAS 6086-21-1
Purity 98%
Molecular Formula C3H5N3
Linear Formula C2H2N3(CH3)
Molecular Weight 83.09
Molar Refractivity 21.28
Pubchem ID 22459
InChI Key MWZDIEIXRBWPLG-UHFFFAOYSA-N
MDL Number MFCD01076192
Hydrogen Bond Donor Count 0.0
Hydrogen Bond Acceptor Count 2.0
Rotatable Bond Count 0
Topological Polar Surface Area 30.71 Ų
Heavy Atom Count 6
Aromatic Heavy Atoms Number 5
Fraction Csp3 0.33
Log Po/w (iLOGP) 0.94
Log Po/w (XLOGP3) 0.0
Log Po/w (WLOGP) -0.18
Log Po/w (MLOGP) -0.58
Log Po/w (SILICOS-IT) 0.18
Consensus Log Po/w 0.07
GI Absorption High
BBB Permeant No
P-gp Substrate No
CYP1A2Inhibitor No
CYP2C19Inhibitor No
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -6.81 cm/s
Lipinski 0.0
Ghose None
Veber 0.0
Egan 0.0
Muegge 2.0
Bioavailability Score 0.55
PAINS 0.0 alert
Brenk 0.0 alert
Leadlikeness 1.0
Synthetic Accessibility 1.18

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