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CAS 153851-72-0 5-CHLOROMETHYL-1-METHYL-1H-[1,2,4]TRIAZOLE molecular structure lightbox
CAS RN: 153851-72-0

5-CHLOROMETHYL-1-METHYL-1H-[1,2,4]TRIAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260403 200mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINC927291
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153851-72-0 / 5-(chloromethyl)-1-methyl-1,2,4-triazole

Standard CAS: 153851-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153851-72-0
Multi CAS
No
Molecular Formula
C4H6ClN3
Molecular Weight
131.560000
Exact Mass
131.025025
SMILES
CN1C(=NC=N1)CCl
InChI
InChI=1S/C4H6ClN3/c1-8-4(2-5)6-3-7-8/h3H,2H2,1H3
InChIKey
FRSUDGCEBGTNAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
30.56
TPSA
30.71

LogP / Solubility

WLOGP
0.55
MLOGP
0.48
XLogP3
0.4
Consensus LogP
0.48
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.13

Drug-likeness / Medicinal Chemistry

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

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