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CAS 1034197-35-7 Ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate molecular structure lightbox
CAS RN: 1034197-35-7

Ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate

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  • Product code: starshine_CAS1034197-35-7
  • Purity/Analytical Methods: >99.0%
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1034197-35-7 / ethyl 1,5-dimethyl-1,2,4-triazole-3-carboxylate

ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate | RefChem:593201 | 849-213-8

Standard CAS: 1034197-35-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1034197-35-7
Multi CAS
No
Molecular Formula
C7H11N3O2
Molecular Weight
169.180000
Exact Mass
169.085127
SMILES
CCOC(=O)C1=NN(C(=N1)C)C
InChI
InChI=1S/C7H11N3O2/c1-4-12-7(11)6-8-5(2)10(3)9-6/h4H2,1-3H3
InChIKey
MZMKZKULUDWQKT-UHFFFAOYSA-N
Synonyms
ethyl 1,5-dimethyl-1H-1,2,4-triazole-3-carboxylate RefChem:593201 849-213-8 Ethyl1,5-Dimethyl-1H-1,2,4-triazole-3-carboxylate ethyl 1,5-dimethyl-1,2,4-triazole-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
41.7
TPSA
57.01

LogP / Solubility

WLOGP
0.3
MLOGP
0.26
XLogP3
1
Consensus LogP
0.52
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.16
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
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)
-3.54

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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