CAS RN: 1029769-35-4
N-(3-(4H-1,2,4-triazol-4-yl)phenyl)acetamide
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1029769-35-4
- Purity/Analytical Methods: >99.0%
1029769-35-4 / N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
N-(3-(4H-1,2,4-Triazol-4-yl)phenyl)acetamide | N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide | N-[3-(4H-1,2,4-triazol-4-yl)phenyl]acetamide
Basic Information
CAS
1029769-35-4
Multi CAS
No
Molecular Formula
C10H10N4O
Molecular Weight
202.210000
Exact Mass
202.085461
SMILES
CC(=O)NC1=CC(=CC=C1)N2C=NN=C2
InChI
InChI=1S/C10H10N4O/c1-8(15)13-9-3-2-4-10(5-9)14-6-11-12-7-14/h2-7H,1H3,(H,13,15)
InChIKey
OKMVPNHKSBPBEQ-UHFFFAOYSA-N
Synonyms
N-(3-(4H-1,2,4-Triazol-4-yl)phenyl)acetamide
N-[3-(1,2,4-triazol-4-yl)phenyl]acetamide
N-[3-(4H-1,2,4-triazol-4-yl)phenyl]acetamide
MFCD20541374
HMS3439L22
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.66
TPSA
59.81
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
0.3
Consensus LogP
0.87
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately 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)
-3.08
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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