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CAS 112177-59-0 4-Chloromethyl-1-(4-chloro-phenyl)-1H-[1,2,3]triazole molecular structure lightbox
CAS RN: 112177-59-0

4-Chloromethyl-1-(4-chloro-phenyl)-1H-[1,2,3]triazole

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Batchno.20250924 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS112177-59-0
  • Purity/Analytical Methods: >99.0%
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112177-59-0 / 4-(chloromethyl)-1-(4-chlorophenyl)triazole

4-(chloromethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole | RefChem:515510 | 992-533-9

Standard CAS: 112177-59-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112177-59-0
Multi CAS
No
Molecular Formula
C9H7Cl2N3
Molecular Weight
228.070000
Exact Mass
227.001703
SMILES
C1=CC(=CC=C1N2C=C(N=N2)CCl)Cl
InChI
InChI=1S/C9H7Cl2N3/c10-5-8-6-14(13-12-8)9-3-1-7(11)2-4-9/h1-4,6H,5H2
InChIKey
PJUZQOULZWELPK-UHFFFAOYSA-N
Synonyms
4-(chloromethyl)-1-(4-chlorophenyl)-1H-1,2,3-triazole RefChem:515510 992-533-9 MFCD16748035 4-(chloromethyl)-1-(4-chlorophenyl)triazole

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
55.93
TPSA
30.71

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.4
Consensus LogP
2.47
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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