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CAS 36401-55-5 5-METHYL-2-PHENYL-2H-1,2,3-TRIAZOLE-4-CARBONYL CHLORIDE molecular structure lightbox
CAS RN: 36401-55-5

5-METHYL-2-PHENYL-2H-1,2,3-TRIAZOLE-4-CARBONYL CHLORIDE

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Batch No.PackageAvailabilityInquiry
Batchno.20251207 100mg In stock Inquiry
  • Product code: starshine_CAS36401-55-5
  • Purity/Analytical Methods: >99.0%
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36401-55-5 / 5-methyl-2-phenyltriazole-4-carbonyl chloride

Standard CAS: 36401-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
36401-55-5
Multi CAS
No
Molecular Formula
C10H8CLN3O
Molecular Weight
221.640000
Exact Mass
221.035590
InChI
InChI=1S/C10H8ClN3O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
UJYBUZMRRLFXGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
56.28
TPSA
47.78

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
3.1
Consensus LogP
2.26
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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