[email protected]
CAS 103058-60-2 1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 103058-60-2

1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

  • Product code: SSC-004501
GET A QUOTE
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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 103058-60-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

103058-60-2 / 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid

1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid | RefChem:425321 | 887-848-2

Standard CAS: 103058-60-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103058-60-2
Multi CAS
No
Molecular Formula
C10H8ClN3O2
Molecular Weight
237.640000
Exact Mass
237.030504
SMILES
CC1=NC(=NN1C2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C10H8ClN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKey
BVBOJSLEUHHRNY-UHFFFAOYSA-N
Synonyms
1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid RefChem:425321 887-848-2 1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic Acid MFCD00173066

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.07
TPSA
68.01

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
2.6
Consensus LogP
2.08
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-2.8

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us