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CAS 1185019-82-2 1-(2-methoxy-4-nitrophenyl)-3-methyl-1H-1,2,4-triazole molecular structure lightbox
CAS RN: 1185019-82-2

1-(2-methoxy-4-nitrophenyl)-3-methyl-1H-1,2,4-triazole

  • Product code: SSC-018301
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1185019-82-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1185019-82-2 / 1-(2-methoxy-4-nitrophenyl)-3-methyl-1,2,4-triazole

1-(2-methoxy-4-nitrophenyl)-3-methyl-1H-1,2,4-triazole | MFCD26394881 | 1-(2-Methoxy-4-nitro-phenyl)-3-methyl-1H-[1,2,4]triazole

Standard CAS: 1185019-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185019-82-2
Multi CAS
No
Molecular Formula
C10H10N4O3
Molecular Weight
234.210000
Exact Mass
234.075290
SMILES
CC1=NN(C=N1)C2=C(C=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C10H10N4O3/c1-7-11-6-13(12-7)9-4-3-8(14(15)16)5-10(9)17-2/h3-6H,1-2H3
InChIKey
CCLWURIPFUHRBY-UHFFFAOYSA-N
Synonyms
1-(2-methoxy-4-nitrophenyl)-3-methyl-1H-1,2,4-triazole MFCD26394881 1-(2-Methoxy-4-nitro-phenyl)-3-methyl-1H-[1,2,4]triazole SCHEMBL513295 WLZ3743

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
59.3
TPSA
83.08

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.9
Consensus LogP
1.57
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09

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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